pycifrw →
4.4.4-1 →
armhf → 2021-12-18 06:12:41
sbuild (Debian sbuild) 0.72.0 (25 Oct 2016) on mb-lxc-01
+==============================================================================+
| pycifrw 4.4.4-1 (armhf) Sat, 18 Dec 2021 05:53:14 +0000 |
+==============================================================================+
Package: pycifrw
Version: 4.4.4-1
Source Version: 4.4.4-1
Distribution: bookworm-staging
Machine Architecture: armhf
Host Architecture: armhf
Build Architecture: armhf
I: NOTICE: Log filtering will replace 'var/lib/schroot/mount/bookworm-staging-armhf-sbuild-a1d290cf-b635-4584-822b-54a2027cb701' with '<<CHROOT>>'
+------------------------------------------------------------------------------+
| Update chroot |
+------------------------------------------------------------------------------+
Get:1 http://172.17.4.1/private bookworm-staging InRelease [11.3 kB]
Get:2 http://172.17.4.1/private bookworm-staging/main Sources [12.6 MB]
Get:3 http://172.17.4.1/private bookworm-staging/main armhf Packages [13.5 MB]
Fetched 26.2 MB in 11s (2429 kB/s)
Reading package lists...
W: No sandbox user '_apt' on the system, can not drop privileges
+------------------------------------------------------------------------------+
| Fetch source files |
+------------------------------------------------------------------------------+
Check APT
---------
Checking available source versions...
Download source files with APT
------------------------------
Reading package lists...
NOTICE: 'pycifrw' packaging is maintained in the 'Git' version control system at:
https://salsa.debian.org/python-team/packages/pycifrw.git
Please use:
git clone https://salsa.debian.org/python-team/packages/pycifrw.git
to retrieve the latest (possibly unreleased) updates to the package.
Need to get 1505 kB of source archives.
Get:1 http://172.17.4.1/private bookworm-staging/main pycifrw 4.4.4-1 (dsc) [2123 B]
Get:2 http://172.17.4.1/private bookworm-staging/main pycifrw 4.4.4-1 (tar) [1499 kB]
Get:3 http://172.17.4.1/private bookworm-staging/main pycifrw 4.4.4-1 (diff) [3804 B]
Fetched 1505 kB in 0s (3986 kB/s)
Download complete and in download only mode
I: NOTICE: Log filtering will replace 'build/pycifrw-rB961Q/pycifrw-4.4.4' with '<<PKGBUILDDIR>>'
I: NOTICE: Log filtering will replace 'build/pycifrw-rB961Q' with '<<BUILDDIR>>'
+------------------------------------------------------------------------------+
| Install build-essential |
+------------------------------------------------------------------------------+
Setup apt archive
-----------------
Merged Build-Depends: build-essential, fakeroot
Filtered Build-Depends: build-essential, fakeroot
dpkg-deb: building package 'sbuild-build-depends-core-dummy' in '/<<BUILDDIR>>/resolver-OLq9fN/apt_archive/sbuild-build-depends-core-dummy.deb'.
dpkg-scanpackages: warning: Packages in archive but missing from override file:
dpkg-scanpackages: warning: sbuild-build-depends-core-dummy
dpkg-scanpackages: info: Wrote 1 entries to output Packages file.
gpg: keybox '/<<BUILDDIR>>/resolver-OLq9fN/gpg/pubring.kbx' created
gpg: /<<BUILDDIR>>/resolver-OLq9fN/gpg/trustdb.gpg: trustdb created
gpg: key 37145E60F90AF620: public key "Sbuild Signer (Sbuild Build Dependency Archive Key) <buildd-tools-devel@lists.alioth.debian.org>" imported
gpg: Total number processed: 1
gpg: imported: 1
gpg: key 37145E60F90AF620: "Sbuild Signer (Sbuild Build Dependency Archive Key) <buildd-tools-devel@lists.alioth.debian.org>" not changed
gpg: key 37145E60F90AF620: secret key imported
gpg: Total number processed: 1
gpg: unchanged: 1
gpg: secret keys read: 1
gpg: secret keys imported: 1
gpg: using "Sbuild Signer" as default secret key for signing
Ign:1 copy:/<<BUILDDIR>>/resolver-OLq9fN/apt_archive ./ InRelease
Get:2 copy:/<<BUILDDIR>>/resolver-OLq9fN/apt_archive ./ Release [957 B]
Get:3 copy:/<<BUILDDIR>>/resolver-OLq9fN/apt_archive ./ Release.gpg [370 B]
Get:4 copy:/<<BUILDDIR>>/resolver-OLq9fN/apt_archive ./ Sources [349 B]
Get:5 copy:/<<BUILDDIR>>/resolver-OLq9fN/apt_archive ./ Packages [433 B]
Fetched 2109 B in 0s (10.2 kB/s)
Reading package lists...
W: No sandbox user '_apt' on the system, can not drop privileges
Reading package lists...
Install core build dependencies (apt-based resolver)
----------------------------------------------------
Installing build dependencies
Reading package lists...
Building dependency tree...
Reading state information...
The following packages were automatically installed and are no longer required:
netbase sensible-utils
Use 'apt autoremove' to remove them.
The following NEW packages will be installed:
sbuild-build-depends-core-dummy
0 upgraded, 1 newly installed, 0 to remove and 33 not upgraded.
Need to get 848 B of archives.
After this operation, 0 B of additional disk space will be used.
Get:1 copy:/<<BUILDDIR>>/resolver-OLq9fN/apt_archive ./ sbuild-build-depends-core-dummy 0.invalid.0 [848 B]
debconf: delaying package configuration, since apt-utils is not installed
Fetched 848 B in 0s (67.9 kB/s)
Selecting previously unselected package sbuild-build-depends-core-dummy.
(Reading database ... 12559 files and directories currently installed.)
Preparing to unpack .../sbuild-build-depends-core-dummy_0.invalid.0_armhf.deb ...
Unpacking sbuild-build-depends-core-dummy (0.invalid.0) ...
Setting up sbuild-build-depends-core-dummy (0.invalid.0) ...
W: No sandbox user '_apt' on the system, can not drop privileges
+------------------------------------------------------------------------------+
| Check architectures |
+------------------------------------------------------------------------------+
Arch check ok (armhf included in any)
+------------------------------------------------------------------------------+
| Install package build dependencies |
+------------------------------------------------------------------------------+
Setup apt archive
-----------------
Merged Build-Depends: debhelper-compat (= 13), dh-python, noweb, python3-all, python3-all-dev, python3-numpy, python3-ply, python3-setuptools
Filtered Build-Depends: debhelper-compat (= 13), dh-python, noweb, python3-all, python3-all-dev, python3-numpy, python3-ply, python3-setuptools
dpkg-deb: building package 'sbuild-build-depends-pycifrw-dummy' in '/<<BUILDDIR>>/resolver-OLq9fN/apt_archive/sbuild-build-depends-pycifrw-dummy.deb'.
dpkg-scanpackages: warning: Packages in archive but missing from override file:
dpkg-scanpackages: warning: sbuild-build-depends-core-dummy sbuild-build-depends-pycifrw-dummy
dpkg-scanpackages: info: Wrote 2 entries to output Packages file.
gpg: using "Sbuild Signer" as default secret key for signing
Ign:1 copy:/<<BUILDDIR>>/resolver-OLq9fN/apt_archive ./ InRelease
Get:2 copy:/<<BUILDDIR>>/resolver-OLq9fN/apt_archive ./ Release [963 B]
Get:3 copy:/<<BUILDDIR>>/resolver-OLq9fN/apt_archive ./ Release.gpg [370 B]
Get:4 copy:/<<BUILDDIR>>/resolver-OLq9fN/apt_archive ./ Sources [542 B]
Get:5 copy:/<<BUILDDIR>>/resolver-OLq9fN/apt_archive ./ Packages [615 B]
Fetched 2490 B in 0s (11.7 kB/s)
Reading package lists...
W: No sandbox user '_apt' on the system, can not drop privileges
Reading package lists...
Install pycifrw build dependencies (apt-based resolver)
-------------------------------------------------------
Installing build dependencies
Reading package lists...
Building dependency tree...
Reading state information...
The following package was automatically installed and is no longer required:
netbase
Use 'apt autoremove' to remove it.
The following additional packages will be installed:
autoconf automake autopoint autotools-dev bsdextrautils cpp-11 debhelper
dh-autoreconf dh-python dh-strip-nondeterminism dwz file g++-11 gawk gcc-11
gcc-11-base gettext gettext-base groff-base iconx intltool-debian
libarchive-zip-perl libasan6 libatomic1 libblas3 libbsd0 libcc1-0
libdebhelper-perl libelf1 libexpat1 libexpat1-dev
libfile-stripnondeterminism-perl libgcc-11-dev libgcc-s1 libgfortran5
libgomp1 libicu67 libjs-jquery libjs-sphinxdoc libjs-underscore liblapack3
libmagic-mgc libmagic1 libmd0 libmpdec3 libpipeline1 libpython3-all-dev
libpython3-dev libpython3-stdlib libpython3.9 libpython3.9-dev
libpython3.9-minimal libpython3.9-stdlib libsigsegv2 libstdc++-11-dev
libstdc++6 libsub-override-perl libtool libubsan1 libuchardet0 libx11-6
libx11-data libxau6 libxcb1 libxdmcp6 libxml2 m4 man-db media-types noweb
po-debconf python3 python3-all python3-all-dev python3-dev python3-distutils
python3-lib2to3 python3-minimal python3-numpy python3-pkg-resources
python3-ply python3-setuptools python3.9 python3.9-dev python3.9-minimal
tex-common ucf zlib1g-dev
Suggested packages:
autoconf-archive gnu-standards autoconf-doc gcc-11-locales dh-make flit
python3-toml gcc-11-doc gawk-doc gettext-doc libasprintf-dev
libgettextpo-dev groff libstdc++-11-doc libtool-doc gfortran
| fortran95-compiler gcj-jdk m4-doc apparmor less www-browser
libmail-box-perl python3-doc python3-tk python3-venv gfortran
python-numpy-doc python3-pytest python-ply-doc python-setuptools-doc
python3.9-venv python3.9-doc binfmt-support
Recommended packages:
curl | wget | lynx libarchive-cpio-perl javascript-common ca-certificates
libltdl-dev texlive libmail-sendmail-perl
The following NEW packages will be installed:
autoconf automake autopoint autotools-dev bsdextrautils debhelper
dh-autoreconf dh-python dh-strip-nondeterminism dwz file gawk gettext
gettext-base groff-base iconx intltool-debian libarchive-zip-perl libblas3
libbsd0 libdebhelper-perl libelf1 libexpat1 libexpat1-dev
libfile-stripnondeterminism-perl libgfortran5 libicu67 libjs-jquery
libjs-sphinxdoc libjs-underscore liblapack3 libmagic-mgc libmagic1 libmd0
libmpdec3 libpipeline1 libpython3-all-dev libpython3-dev libpython3-stdlib
libpython3.9 libpython3.9-dev libpython3.9-minimal libpython3.9-stdlib
libsigsegv2 libsub-override-perl libtool libuchardet0 libx11-6 libx11-data
libxau6 libxcb1 libxdmcp6 libxml2 m4 man-db media-types noweb po-debconf
python3 python3-all python3-all-dev python3-dev python3-distutils
python3-lib2to3 python3-minimal python3-numpy python3-pkg-resources
python3-ply python3-setuptools python3.9 python3.9-dev python3.9-minimal
sbuild-build-depends-pycifrw-dummy tex-common ucf zlib1g-dev
The following packages will be upgraded:
cpp-11 g++-11 gcc-11 gcc-11-base libasan6 libatomic1 libcc1-0 libgcc-11-dev
libgcc-s1 libgomp1 libstdc++-11-dev libstdc++6 libubsan1
13 upgraded, 76 newly installed, 0 to remove and 20 not upgraded.
Need to get 72.4 MB of archives.
After this operation, 192 MB disk space will be freed.
Get:1 copy:/<<BUILDDIR>>/resolver-OLq9fN/apt_archive ./ sbuild-build-depends-pycifrw-dummy 0.invalid.0 [900 B]
Get:2 http://172.17.4.1/private bookworm-staging/main armhf bsdextrautils armhf 2.37.2-4 [135 kB]
Get:3 http://172.17.4.1/private bookworm-staging/main armhf libcc1-0 armhf 11.2.0-12+rpi1 [37.9 kB]
Get:4 http://172.17.4.1/private bookworm-staging/main armhf gcc-11-base armhf 11.2.0-12+rpi1 [206 kB]
Get:5 http://172.17.4.1/private bookworm-staging/main armhf libgcc-s1 armhf 11.2.0-12+rpi1 [36.3 kB]
Get:6 http://172.17.4.1/private bookworm-staging/main armhf libgomp1 armhf 11.2.0-12+rpi1 [88.1 kB]
Get:7 http://172.17.4.1/private bookworm-staging/main armhf libatomic1 armhf 11.2.0-12+rpi1 [8184 B]
Get:8 http://172.17.4.1/private bookworm-staging/main armhf libasan6 armhf 11.2.0-12+rpi1 [1947 kB]
Get:9 http://172.17.4.1/private bookworm-staging/main armhf libubsan1 armhf 11.2.0-12+rpi1 [798 kB]
Get:10 http://172.17.4.1/private bookworm-staging/main armhf g++-11 armhf 11.2.0-12+rpi1 [7905 kB]
Get:11 http://172.17.4.1/private bookworm-staging/main armhf libstdc++-11-dev armhf 11.2.0-12+rpi1 [1957 kB]
Get:12 http://172.17.4.1/private bookworm-staging/main armhf libgcc-11-dev armhf 11.2.0-12+rpi1 [698 kB]
Get:13 http://172.17.4.1/private bookworm-staging/main armhf gcc-11 armhf 11.2.0-12+rpi1 [14.0 MB]
Get:14 http://172.17.4.1/private bookworm-staging/main armhf cpp-11 armhf 11.2.0-12+rpi1 [7070 kB]
Get:15 http://172.17.4.1/private bookworm-staging/main armhf libstdc++6 armhf 11.2.0-12+rpi1 [466 kB]
Get:16 http://172.17.4.1/private bookworm-staging/main armhf libuchardet0 armhf 0.0.7-1 [65.0 kB]
Get:17 http://172.17.4.1/private bookworm-staging/main armhf groff-base armhf 1.22.4-7 [793 kB]
Get:18 http://172.17.4.1/private bookworm-staging/main armhf libpipeline1 armhf 1.5.4-1 [31.6 kB]
Get:19 http://172.17.4.1/private bookworm-staging/main armhf man-db armhf 2.9.4-2 [1307 kB]
Get:20 http://172.17.4.1/private bookworm-staging/main armhf libsigsegv2 armhf 2.13-1 [34.3 kB]
Get:21 http://172.17.4.1/private bookworm-staging/main armhf gawk armhf 1:5.1.0-1 [533 kB]
Get:22 http://172.17.4.1/private bookworm-staging/main armhf libpython3.9-minimal armhf 3.9.9-1+rpi1 [795 kB]
Get:23 http://172.17.4.1/private bookworm-staging/main armhf libexpat1 armhf 2.4.1-3 [80.1 kB]
Get:24 http://172.17.4.1/private bookworm-staging/main armhf python3.9-minimal armhf 3.9.9-1+rpi1 [1582 kB]
Get:25 http://172.17.4.1/private bookworm-staging/main armhf python3-minimal armhf 3.9.7-1 [38.4 kB]
Get:26 http://172.17.4.1/private bookworm-staging/main armhf media-types all 4.0.0 [30.3 kB]
Get:27 http://172.17.4.1/private bookworm-staging/main armhf libmpdec3 armhf 2.5.1-2+rpi1 [73.5 kB]
Get:28 http://172.17.4.1/private bookworm-staging/main armhf libpython3.9-stdlib armhf 3.9.9-1+rpi1 [1609 kB]
Get:29 http://172.17.4.1/private bookworm-staging/main armhf python3.9 armhf 3.9.9-1+rpi1 [484 kB]
Get:30 http://172.17.4.1/private bookworm-staging/main armhf libpython3-stdlib armhf 3.9.7-1 [21.6 kB]
Get:31 http://172.17.4.1/private bookworm-staging/main armhf python3 armhf 3.9.7-1 [38.0 kB]
Get:32 http://172.17.4.1/private bookworm-staging/main armhf ucf all 3.0043 [74.0 kB]
Get:33 http://172.17.4.1/private bookworm-staging/main armhf tex-common all 6.17 [53.6 kB]
Get:34 http://172.17.4.1/private bookworm-staging/main armhf libmagic-mgc armhf 1:5.41-2 [295 kB]
Get:35 http://172.17.4.1/private bookworm-staging/main armhf libmagic1 armhf 1:5.41-2 [119 kB]
Get:36 http://172.17.4.1/private bookworm-staging/main armhf file armhf 1:5.41-2 [65.8 kB]
Get:37 http://172.17.4.1/private bookworm-staging/main armhf gettext-base armhf 0.21-4 [171 kB]
Get:38 http://172.17.4.1/private bookworm-staging/main armhf m4 armhf 1.4.18-5 [186 kB]
Get:39 http://172.17.4.1/private bookworm-staging/main armhf autoconf all 2.71-2 [343 kB]
Get:40 http://172.17.4.1/private bookworm-staging/main armhf autotools-dev all 20180224.1+nmu1 [77.1 kB]
Get:41 http://172.17.4.1/private bookworm-staging/main armhf automake all 1:1.16.5-1.1 [823 kB]
Get:42 http://172.17.4.1/private bookworm-staging/main armhf autopoint all 0.21-4 [510 kB]
Get:43 http://172.17.4.1/private bookworm-staging/main armhf libdebhelper-perl all 13.5.2 [192 kB]
Get:44 http://172.17.4.1/private bookworm-staging/main armhf libtool all 2.4.6-15 [513 kB]
Get:45 http://172.17.4.1/private bookworm-staging/main armhf dh-autoreconf all 20 [17.1 kB]
Get:46 http://172.17.4.1/private bookworm-staging/main armhf libarchive-zip-perl all 1.68-1 [104 kB]
Get:47 http://172.17.4.1/private bookworm-staging/main armhf libsub-override-perl all 0.09-2 [10.2 kB]
Get:48 http://172.17.4.1/private bookworm-staging/main armhf libfile-stripnondeterminism-perl all 1.12.1-1 [26.5 kB]
Get:49 http://172.17.4.1/private bookworm-staging/main armhf dh-strip-nondeterminism all 1.12.1-1 [15.6 kB]
Get:50 http://172.17.4.1/private bookworm-staging/main armhf libelf1 armhf 0.186-1 [174 kB]
Get:51 http://172.17.4.1/private bookworm-staging/main armhf dwz armhf 0.14-1 [83.0 kB]
Get:52 http://172.17.4.1/private bookworm-staging/main armhf libicu67 armhf 67.1-7 [8291 kB]
Get:53 http://172.17.4.1/private bookworm-staging/main armhf libxml2 armhf 2.9.12+dfsg-5 [584 kB]
Get:54 http://172.17.4.1/private bookworm-staging/main armhf gettext armhf 0.21-4 [1215 kB]
Get:55 http://172.17.4.1/private bookworm-staging/main armhf intltool-debian all 0.35.0+20060710.5 [26.8 kB]
Get:56 http://172.17.4.1/private bookworm-staging/main armhf po-debconf all 1.0.21+nmu1 [248 kB]
Get:57 http://172.17.4.1/private bookworm-staging/main armhf debhelper all 13.5.2 [1056 kB]
Get:58 http://172.17.4.1/private bookworm-staging/main armhf python3-lib2to3 all 3.9.9-3 [79.5 kB]
Get:59 http://172.17.4.1/private bookworm-staging/main armhf python3-distutils all 3.9.9-3 [146 kB]
Get:60 http://172.17.4.1/private bookworm-staging/main armhf dh-python all 5.20211114 [104 kB]
Get:61 http://172.17.4.1/private bookworm-staging/main armhf libxau6 armhf 1:1.0.9-1 [19.1 kB]
Get:62 http://172.17.4.1/private bookworm-staging/main armhf libmd0 armhf 1.0.4-1 [28.9 kB]
Get:63 http://172.17.4.1/private bookworm-staging/main armhf libbsd0 armhf 0.11.3-1 [103 kB]
Get:64 http://172.17.4.1/private bookworm-staging/main armhf libxdmcp6 armhf 1:1.1.2-3 [25.0 kB]
Get:65 http://172.17.4.1/private bookworm-staging/main armhf libxcb1 armhf 1.14-3 [136 kB]
Get:66 http://172.17.4.1/private bookworm-staging/main armhf libx11-data all 2:1.7.2-2 [311 kB]
Get:67 http://172.17.4.1/private bookworm-staging/main armhf libx11-6 armhf 2:1.7.2-2 [704 kB]
Get:68 http://172.17.4.1/private bookworm-staging/main armhf iconx armhf 9.4.3-7 [132 kB]
Get:69 http://172.17.4.1/private bookworm-staging/main armhf libblas3 armhf 3.10.0-1 [108 kB]
Get:70 http://172.17.4.1/private bookworm-staging/main armhf libexpat1-dev armhf 2.4.1-3 [135 kB]
Get:71 http://172.17.4.1/private bookworm-staging/main armhf libgfortran5 armhf 11.2.0-12+rpi1 [235 kB]
Get:72 http://172.17.4.1/private bookworm-staging/main armhf libjs-jquery all 3.5.1+dfsg+~3.5.5-8 [315 kB]
Get:73 http://172.17.4.1/private bookworm-staging/main armhf libjs-underscore all 1.9.1~dfsg-4 [100 kB]
Get:74 http://172.17.4.1/private bookworm-staging/main armhf libjs-sphinxdoc all 4.3.1-2 [139 kB]
Get:75 http://172.17.4.1/private bookworm-staging/main armhf liblapack3 armhf 3.10.0-1 [1594 kB]
Get:76 http://172.17.4.1/private bookworm-staging/main armhf libpython3.9 armhf 3.9.9-1+rpi1 [1411 kB]
Get:77 http://172.17.4.1/private bookworm-staging/main armhf zlib1g-dev armhf 1:1.2.11.dfsg-2 [184 kB]
Get:78 http://172.17.4.1/private bookworm-staging/main armhf libpython3.9-dev armhf 3.9.9-1+rpi1 [2996 kB]
Get:79 http://172.17.4.1/private bookworm-staging/main armhf libpython3-dev armhf 3.9.7-1 [21.8 kB]
Get:80 http://172.17.4.1/private bookworm-staging/main armhf libpython3-all-dev armhf 3.9.7-1 [1068 B]
Get:81 http://172.17.4.1/private bookworm-staging/main armhf noweb armhf 2.12-1 [637 kB]
Get:82 http://172.17.4.1/private bookworm-staging/main armhf python3-all armhf 3.9.7-1 [1052 B]
Get:83 http://172.17.4.1/private bookworm-staging/main armhf python3.9-dev armhf 3.9.9-1+rpi1 [501 kB]
Get:84 http://172.17.4.1/private bookworm-staging/main armhf python3-dev armhf 3.9.7-1 [25.3 kB]
Get:85 http://172.17.4.1/private bookworm-staging/main armhf python3-all-dev armhf 3.9.7-1 [1064 B]
Get:86 http://172.17.4.1/private bookworm-staging/main armhf python3-pkg-resources all 58.2.0-1 [192 kB]
Get:87 http://172.17.4.1/private bookworm-staging/main armhf python3-numpy armhf 1:1.21.4-2 [3438 kB]
Get:88 http://172.17.4.1/private bookworm-staging/main armhf python3-ply all 3.11-5 [65.8 kB]
Get:89 http://172.17.4.1/private bookworm-staging/main armhf python3-setuptools all 58.2.0-1 [396 kB]
debconf: delaying package configuration, since apt-utils is not installed
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W: No sandbox user '_apt' on the system, can not drop privileges
+------------------------------------------------------------------------------+
| Build environment |
+------------------------------------------------------------------------------+
Kernel: Linux 4.15.0-163-generic armhf (armv8l)
Toolchain package versions: binutils_2.37-5+rpi1 dpkg-dev_1.20.9+rpi1 g++-11_11.2.0-12+rpi1 gcc-11_11.2.0-12+rpi1 libc6-dev_2.32-4+rpi1 libstdc++-11-dev_11.2.0-12+rpi1 libstdc++6_11.2.0-12+rpi1 linux-libc-dev_5.14.16-1+rpi1
Package versions: adduser_3.118 apt_2.3.12 autoconf_2.71-2 automake_1:1.16.5-1.1 autopoint_0.21-4 autotools-dev_20180224.1+nmu1 base-files_12+rpi1 base-passwd_3.5.52 bash_5.1-3.1 binutils_2.37-5+rpi1 binutils-arm-linux-gnueabihf_2.37-5+rpi1 binutils-common_2.37-5+rpi1 bsdextrautils_2.37.2-4 bsdutils_1:2.37.2-4 build-essential_12.9 bzip2_1.0.8-4 coreutils_8.32-4.1 cpp_4:11.2.0-2+rpi1 cpp-11_11.2.0-12+rpi1 dash_0.5.11+git20210903+057cd650a4ed-3 debconf_1.5.79 debhelper_13.5.2 debianutils_4.11.2 dh-autoreconf_20 dh-python_5.20211114 dh-strip-nondeterminism_1.12.1-1 diffutils_1:3.7-5 dirmngr_2.2.27-2 dpkg_1.20.9+rpi1 dpkg-dev_1.20.9+rpi1 dwz_0.14-1 e2fsprogs_1.46.4-1 fakeroot_1.25.3-1.1 file_1:5.41-2 findutils_4.8.0-1 g++_4:11.2.0-2+rpi1 g++-11_11.2.0-12+rpi1 gawk_1:5.1.0-1 gcc_4:11.2.0-2+rpi1 gcc-11_11.2.0-12+rpi1 gcc-11-base_11.2.0-12+rpi1 gcc-7-base_7.5.0-6+rpi1+b2 gcc-8-base_8.4.0-7+rpi1 gcc-9-base_9.4.0-2+rpi1 gettext_0.21-4 gettext-base_0.21-4 gnupg_2.2.27-2 gnupg-l10n_2.2.27-2 gnupg-utils_2.2.27-2 gpg_2.2.27-2 gpg-agent_2.2.27-2 gpg-wks-client_2.2.27-2 gpg-wks-server_2.2.27-2 gpgconf_2.2.27-2 gpgsm_2.2.27-2 gpgv_2.2.27-2 grep_3.7-1 groff-base_1.22.4-7 gzip_1.10-4 hostname_3.23 iconx_9.4.3-7 init-system-helpers_1.60 intltool-debian_0.35.0+20060710.5 libacl1_2.3.1-1 libapt-pkg6.0_2.3.12 libarchive-zip-perl_1.68-1 libasan6_11.2.0-12+rpi1 libassuan0_2.5.5-1 libatomic1_11.2.0-12+rpi1 libattr1_1:2.5.1-1 libaudit-common_1:3.0.6-1 libaudit1_1:3.0.6-1 libbinutils_2.37-5+rpi1 libblas3_3.10.0-1 libblkid1_2.37.2-4 libbsd0_0.11.3-1 libbz2-1.0_1.0.8-4 libc-bin_2.32-4+rpi1 libc-dev-bin_2.32-4+rpi1 libc6_2.32-4+rpi1 libc6-dev_2.32-4+rpi1 libcap-ng0_0.7.9-2.2+b1 libcap2_1:2.44-1 libcc1-0_11.2.0-12+rpi1 libcom-err2_1.46.4-1 libcrypt-dev_1:4.4.26-1 libcrypt1_1:4.4.26-1 libctf-nobfd0_2.37-5+rpi1 libctf0_2.37-5+rpi1 libdb5.3_5.3.28+dfsg1-0.8 libdebconfclient0_0.261 libdebhelper-perl_13.5.2 libdpkg-perl_1.20.9+rpi1 libelf1_0.186-1 libexpat1_2.4.1-3 libexpat1-dev_2.4.1-3 libext2fs2_1.46.4-1 libfakeroot_1.25.3-1.1 libffi8_3.4.2-3 libfile-stripnondeterminism-perl_1.12.1-1 libgcc-11-dev_11.2.0-12+rpi1 libgcc-s1_11.2.0-12+rpi1 libgcrypt20_1.9.4-3 libgdbm-compat4_1.22-1 libgdbm6_1.22-1 libgfortran5_11.2.0-12+rpi1 libgmp10_2:6.2.1+dfsg-3 libgnutls30_3.7.2-2 libgomp1_11.2.0-12+rpi1 libgpg-error0_1.42-3 libgssapi-krb5-2_1.18.3-7 libhogweed6_3.7.3-1 libicu67_67.1-7 libidn2-0_2.3.2-2 libisl23_0.24-2 libjs-jquery_3.5.1+dfsg+~3.5.5-8 libjs-sphinxdoc_4.3.1-2 libjs-underscore_1.9.1~dfsg-4 libk5crypto3_1.18.3-7 libkeyutils1_1.6.1-2 libkrb5-3_1.18.3-7 libkrb5support0_1.18.3-7 libksba8_1.6.0-2 liblapack3_3.10.0-1 libldap-2.4-2_2.4.59+dfsg-1 liblocale-gettext-perl_1.07-4+b1 liblz4-1_1.9.3-2 liblzma5_5.2.5-2 libmagic-mgc_1:5.41-2 libmagic1_1:5.41-2 libmd0_1.0.4-1 libmount1_2.37.2-4 libmpc3_1.2.1-1 libmpdec3_2.5.1-2+rpi1 libmpfr6_4.1.0-3 libncursesw6_6.3-1 libnettle8_3.7.3-1 libnpth0_1.6-3 libnsl-dev_1.3.0-2 libnsl2_1.3.0-2 libp11-kit0_0.24.0-5 libpam-modules_1.4.0-10 libpam-modules-bin_1.4.0-10 libpam-runtime_1.4.0-10 libpam0g_1.4.0-10 libpcre2-8-0_10.39-3 libpcre3_2:8.39-13 libperl5.32_5.32.1-6 libpipeline1_1.5.4-1 libpython3-all-dev_3.9.7-1 libpython3-dev_3.9.7-1 libpython3-stdlib_3.9.7-1 libpython3.9_3.9.9-1+rpi1 libpython3.9-dev_3.9.9-1+rpi1 libpython3.9-minimal_3.9.9-1+rpi1 libpython3.9-stdlib_3.9.9-1+rpi1 libreadline8_8.1-2 libsasl2-2_2.1.27+dfsg2-2 libsasl2-modules-db_2.1.27+dfsg2-2 libseccomp2_2.5.3-2+rpi1 libselinux1_3.3-1 libsemanage-common_3.3-1 libsemanage2_3.3-1 libsepol1_3.1-1 libsepol2_3.3-1 libsigsegv2_2.13-1 libsmartcols1_2.37.2-4 libsqlite3-0_3.36.0-2 libss2_1.46.4-1 libssl1.1_1.1.1l-1 libstdc++-11-dev_11.2.0-12+rpi1 libstdc++6_11.2.0-12+rpi1 libsub-override-perl_0.09-2 libsystemd0_249.7-1+rpi1 libtasn1-6_4.18.0-4 libtext-charwidth-perl_0.04-10+b1 libtext-iconv-perl_1.7-7+b1 libtinfo6_6.3-1 libtirpc-common_1.3.2-2 libtirpc-dev_1.3.2-2 libtirpc3_1.3.2-2 libtool_2.4.6-15 libubsan1_11.2.0-12+rpi1 libuchardet0_0.0.7-1 libudev1_249.7-1+rpi1 libunistring2_0.9.10-6 libuuid1_2.37.2-4 libx11-6_2:1.7.2-2 libx11-data_2:1.7.2-2 libxau6_1:1.0.9-1 libxcb1_1.14-3 libxdmcp6_1:1.1.2-3 libxml2_2.9.12+dfsg-5 libxxhash0_0.8.0-2+rpi1 libzstd1_1.4.8+dfsg-3+rpi1 linux-libc-dev_5.14.16-1+rpi1 login_1:4.8.1-2 logsave_1.46.4-1 lsb-base_11.1.0+rpi1 m4_1.4.18-5 make_4.3-4.1 man-db_2.9.4-2 mawk_1.3.4.20200120-2 media-types_4.0.0 mount_2.37.2-4 ncurses-base_6.3-1 ncurses-bin_6.3-1 netbase_6.3 noweb_2.12-1 passwd_1:4.8.1-2 patch_2.7.6-7 perl_5.32.1-6 perl-base_5.32.1-6 perl-modules-5.32_5.32.1-6 pinentry-curses_1.1.0-4 po-debconf_1.0.21+nmu1 python3_3.9.7-1 python3-all_3.9.7-1 python3-all-dev_3.9.7-1 python3-dev_3.9.7-1 python3-distutils_3.9.9-3 python3-lib2to3_3.9.9-3 python3-minimal_3.9.7-1 python3-numpy_1:1.21.4-2 python3-pkg-resources_58.2.0-1 python3-ply_3.11-5 python3-setuptools_58.2.0-1 python3.9_3.9.9-1+rpi1 python3.9-dev_3.9.9-1+rpi1 python3.9-minimal_3.9.9-1+rpi1 raspbian-archive-keyring_20120528.2 readline-common_8.1-2 rpcsvc-proto_1.4.2-4 sbuild-build-depends-core-dummy_0.invalid.0 sbuild-build-depends-pycifrw-dummy_0.invalid.0 sed_4.8-1 sensible-utils_0.0.17 sysvinit-utils_3.00-1 tar_1.34+dfsg-1 tex-common_6.17 tzdata_2021e-1 ucf_3.0043 util-linux_2.37.2-4 xz-utils_5.2.5-2 zlib1g_1:1.2.11.dfsg-2 zlib1g-dev_1:1.2.11.dfsg-2
+------------------------------------------------------------------------------+
| Build |
+------------------------------------------------------------------------------+
Unpack source
-------------
gpgv: unknown type of key resource 'trustedkeys.kbx'
gpgv: keyblock resource '/tmp/dpkg-verify-sig.pRNLs1vv/trustedkeys.kbx': General error
gpgv: Signature made Thu Dec 16 06:55:17 2021 UTC
gpgv: using RSA key 772292F6F7AC85FAE041D41EE5F43F9C2734F287
gpgv: issuer "merkys@debian.org"
gpgv: Can't check signature: No public key
dpkg-source: warning: failed to verify signature on ./pycifrw_4.4.4-1.dsc
dpkg-source: info: extracting pycifrw in /<<PKGBUILDDIR>>
dpkg-source: info: unpacking pycifrw_4.4.4.orig.tar.xz
dpkg-source: info: unpacking pycifrw_4.4.4-1.debian.tar.xz
Check disk space
----------------
Sufficient free space for build
User Environment
----------------
APT_CONFIG=/var/lib/sbuild/apt.conf
DEB_BUILD_OPTIONS=parallel=4
HOME=/sbuild-nonexistent
LC_ALL=POSIX
LOGNAME=buildd
PATH=/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin:/usr/games
SCHROOT_ALIAS_NAME=bookworm-staging-armhf-sbuild
SCHROOT_CHROOT_NAME=bookworm-staging-armhf-sbuild
SCHROOT_COMMAND=env
SCHROOT_GID=112
SCHROOT_GROUP=buildd
SCHROOT_SESSION_ID=bookworm-staging-armhf-sbuild-a1d290cf-b635-4584-822b-54a2027cb701
SCHROOT_UID=107
SCHROOT_USER=buildd
SHELL=/bin/sh
USER=buildd
dpkg-buildpackage
-----------------
dpkg-buildpackage: info: source package pycifrw
dpkg-buildpackage: info: source version 4.4.4-1
dpkg-buildpackage: info: source distribution unstable
dpkg-source --before-build .
dpkg-buildpackage: info: host architecture armhf
dpkg-source: info: using options from pycifrw-4.4.4/debian/source/options: --extend-diff-ignore=^[^/]*[.]egg-info/
fakeroot debian/rules clean
dh clean --with python3 --buildsystem=pybuild
debian/rules override_dh_auto_clean
make[1]: Entering directory '/<<PKGBUILDDIR>>'
dh_auto_clean
I: pybuild base:237: python3.9 setup.py clean
running clean
removing '/<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build' (and everything under it)
'build/bdist.linux-armhf' does not exist -- can't clean it
'build/scripts-3.9' does not exist -- can't clean it
rm -rf PyCifRW.egg-info
make[1]: Leaving directory '/<<PKGBUILDDIR>>'
dh_autoreconf_clean -O--buildsystem=pybuild
dh_clean -O--buildsystem=pybuild
debian/rules build-arch
dh build-arch --with python3 --buildsystem=pybuild
dh_update_autotools_config -a -O--buildsystem=pybuild
dh_autoreconf -a -O--buildsystem=pybuild
dh_auto_configure -a -O--buildsystem=pybuild
I: pybuild base:237: python3.9 setup.py config
running config
debian/rules override_dh_auto_build
make[1]: Entering directory '/<<PKGBUILDDIR>>'
/usr/bin/make --directory src PYTHON=python3
make[2]: Entering directory '/<<PKGBUILDDIR>>/src'
notangle CifFile_module.nw > CifFile_module.py
notangle StarFile.nw > StarFile.py
notangle -RSTAR2_syntax YappsStarParser.nw > YappsStarParser_STAR2.g
PYTHONPATH=. python3 ./yapps3/yapps2.py YappsStarParser_STAR2.g
notangle -R1.1_syntax YappsStarParser.nw > YappsStarParser_1_1.g
PYTHONPATH=. python3 ./yapps3/yapps2.py YappsStarParser_1_1.g
notangle -R1.0_syntax YappsStarParser.nw > YappsStarParser_1_0.g
PYTHONPATH=. python3 ./yapps3/yapps2.py YappsStarParser_1_0.g
notangle -RTypeContents_syntax TypeContentsParser.nw > TypeContentsParser.g
PYTHONPATH=. python3 ./yapps3/yapps2.py TypeContentsParser.g
notangle -RCIF2_syntax YappsStarParser.nw > YappsStarParser_2_0.g
PYTHONPATH=. python3 ./yapps3/yapps2.py YappsStarParser_2_0.g
noweave -html -index -filter l2h CifFile_module.nw > CifFile.html
noweave -html -index -filter l2h StarFile.nw > StarFile.html
noweave -html -index -filter l2h YappsStarParser.nw > YappsStarParser.html
noweave -html -index -filter l2h TypeContentsParser.nw > TypeContentsParser.html
make[2]: Leaving directory '/<<PKGBUILDDIR>>/src'
/usr/bin/make --directory src/drel
make[2]: Entering directory '/<<PKGBUILDDIR>>/src/drel'
notangle py_from_ast.nw > py_from_ast.py
notangle drel_runtime.nw > drel_runtime.py
make[2]: Leaving directory '/<<PKGBUILDDIR>>/src/drel'
dh_auto_build
I: pybuild base:237: /usr/bin/python3 setup.py build
running build
running build_py
creating /<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile
copying src/__init__.py -> /<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile
copying src/CifFile_module.py -> /<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile
copying src/yapps3_compiled_rt.py -> /<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile
copying src/YappsStarParser_1_1.py -> /<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile
copying src/YappsStarParser_1_0.py -> /<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile
copying src/YappsStarParser_STAR2.py -> /<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile
copying src/YappsStarParser_2_0.py -> /<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile
copying src/StarFile.py -> /<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile
copying src/TypeContentsParser.py -> /<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile
creating /<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel
copying src/drel/__init__.py -> /<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel
copying src/drel/drel_ast_yacc.py -> /<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel
copying src/drel/drel_lex.py -> /<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel
copying src/drel/py_from_ast.py -> /<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel
copying src/drel/drel_runtime.py -> /<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel
running build_ext
building 'CifFile.StarScan' extension
creating build
creating build/temp.linux-armhf-3.9
creating build/temp.linux-armhf-3.9/src
creating build/temp.linux-armhf-3.9/src/lib
arm-linux-gnueabihf-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -g -O2 -ffile-prefix-map=/<<PKGBUILDDIR>>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -I/usr/include/python3.9 -c src/lib/lex.yy.c -o build/temp.linux-armhf-3.9/src/lib/lex.yy.o
star.l: In function 'star_scanner':
star.l:111:26: warning: suggest parentheses around assignment used as truth value [-Wparentheses]
lex.yy.c:195:36: warning: comparison of integer expressions of different signedness: 'int' and 'yy_size_t' {aka 'unsigned int'} [-Wsign-compare]
lex.yy.c:213:9: note: in expansion of macro 'YY_LESS_LINENO'
star.l:117:24: note: in expansion of macro 'yyless'
star.l:136:26: warning: suggest parentheses around assignment used as truth value [-Wparentheses]
lex.yy.c:195:36: warning: comparison of integer expressions of different signedness: 'int' and 'yy_size_t' {aka 'unsigned int'} [-Wsign-compare]
lex.yy.c:213:9: note: in expansion of macro 'YY_LESS_LINENO'
star.l:142:24: note: in expansion of macro 'yyless'
At top level:
lex.yy.c:1394:16: warning: 'input' defined but not used [-Wunused-function]
lex.yy.c:1349:17: warning: 'yyunput' defined but not used [-Wunused-function]
arm-linux-gnueabihf-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -g -O2 -ffile-prefix-map=/<<PKGBUILDDIR>>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -I/usr/include/python3.9 -c src/lib/py_star_scan.c -o build/temp.linux-armhf-3.9/src/lib/py_star_scan.o
src/lib/py_star_scan.c: In function 'get_input':
src/lib/py_star_scan.c:69:15: warning: assignment discards 'const' qualifier from pointer target type [-Wdiscarded-qualifiers]
69 | input_string = PyUnicode_AsUTF8(str_arg);
| ^
src/lib/py_star_scan.c:76:10: warning: comparison of integer expressions of different signedness: 'int' and 'size_t' {aka 'unsigned int'} [-Wsign-compare]
76 | for(i=0;i<current_len;i++){
| ^
src/lib/py_star_scan.c: In function 'flex_scan':
src/lib/py_star_scan.c:109:13: warning: unused variable 'end_str' [-Wunused-variable]
109 | static char end_str[] = "END";
| ^~~~~~~
src/lib/py_star_scan.c:107:8: warning: variable 'tok_len' set but not used [-Wunused-but-set-variable]
107 | size_t tok_len; /* token length (no zero byte) */
| ^~~~~~~
src/lib/py_star_scan.c:105:8: warning: unused variable 'token_str' [-Wunused-variable]
105 | char * token_str; /* String token */
| ^~~~~~~~~
src/lib/py_star_scan.c: In function 'get_token':
src/lib/py_star_scan.c:142:12: warning: comparison of integer expressions of different signedness: 'int' and 'size_t' {aka 'unsigned int'} [-Wsign-compare]
142 | if(list_pos==current_len) flex_scan(self,args);
| ^~
src/lib/py_star_scan.c:143:12: warning: comparison of integer expressions of different signedness: 'int' and 'size_t' {aka 'unsigned int'} [-Wsign-compare]
143 | if(list_pos<current_len)
| ^
src/lib/py_star_scan.c: In function 'clear_mem':
src/lib/py_star_scan.c:155:10: warning: comparison of integer expressions of different signedness: 'int' and 'size_t' {aka 'unsigned int'} [-Wsign-compare]
155 | for(i=0;i<current_len;i++){
| ^
src/lib/py_star_scan.c: In function 'get_last_ten':
src/lib/py_star_scan.c:185:41: warning: comparison of integer expressions of different signedness: 'int' and 'size_t' {aka 'unsigned int'} [-Wsign-compare]
185 | for(ret_list_pos=0;start_pt+ret_list_pos<current_len;ret_list_pos++){
| ^
At top level:
src/lib/py_star_scan.c:109:13: warning: 'end_str' defined but not used [-Wunused-variable]
109 | static char end_str[] = "END";
| ^~~~~~~
arm-linux-gnueabihf-gcc -pthread -shared -Wl,-O1 -Wl,-Bsymbolic-functions -g -fwrapv -O2 -Wl,-z,relro -g -O2 -ffile-prefix-map=/<<PKGBUILDDIR>>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 build/temp.linux-armhf-3.9/src/lib/lex.yy.o build/temp.linux-armhf-3.9/src/lib/py_star_scan.o -o /<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/StarScan.cpython-39-arm-linux-gnueabihf.so
make[1]: Leaving directory '/<<PKGBUILDDIR>>'
debian/rules override_dh_auto_test
make[1]: Entering directory '/<<PKGBUILDDIR>>'
cp dictionaries/ddl.dic tests
dh_auto_test
I: pybuild base:237: python3.9 setup.py test
running test
WARNING: Testing via this command is deprecated and will be removed in a future version. Users looking for a generic test entry point independent of test runner are encouraged to use tox.
running egg_info
creating PyCifRW.egg-info
writing PyCifRW.egg-info/PKG-INFO
writing dependency_links to PyCifRW.egg-info/dependency_links.txt
writing top-level names to PyCifRW.egg-info/top_level.txt
writing manifest file 'PyCifRW.egg-info/SOURCES.txt'
reading manifest file 'PyCifRW.egg-info/SOURCES.txt'
reading manifest template 'MANIFEST.in'
warning: no files found matching 'src/Changelog'
warning: no files found matching 'docs/*.html'
warning: no files found matching 'docs/CifFile/*.html'
adding license file 'LICENSE'
writing manifest file 'PyCifRW.egg-info/SOURCES.txt'
running build_ext
copying /<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/StarScan.cpython-39-arm-linux-gnueabihf.so -> src
/<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/CifFile_module.py:356: SyntaxWarning: "is not" with a literal. Did you mean "!="?
if do_imports is not 'No':
testAddIndent (TestPyCIFRW.BasicUtilitiesTestCase)
Test insertion of a line prefix ... /<<PKGBUILDDIR>>/TestPyCIFRW.py:103: DeprecationWarning: Please use assertTrue instead.
self.failUnless(outstring == "abc>\\\nabc>\nabc>12345\nabc>678910\nabc>\nabc>")
ok
testCorrectEnding (TestPyCIFRW.BasicUtilitiesTestCase)
Make sure that no line feeds are added/removed ... ok
testFinalBackslash (TestPyCIFRW.BasicUtilitiesTestCase)
Make sure that a single final backslash is removed when unfolding ... ok
testFoldingRemoval (TestPyCIFRW.BasicUtilitiesTestCase)
Test that we round-trip correctly ... ok
testManyLineEndings (TestPyCIFRW.BasicUtilitiesTestCase)
Test that empty lines are handled OK ... ok
testOptionalBreak (TestPyCIFRW.BasicUtilitiesTestCase)
Test that internal whitespace is used to break ... ok
testPlainLineFolding (TestPyCIFRW.BasicUtilitiesTestCase)
Test that we can fold a line correctly ... ok
testPreWrappedFolding (TestPyCIFRW.BasicUtilitiesTestCase)
Test that pre-wrapped lines are untouched ... ok
testPrefixAndFold (TestPyCIFRW.BasicUtilitiesTestCase)
Test reversible folding and indenting ... ok
testRemoveIndent (TestPyCIFRW.BasicUtilitiesTestCase)
Test removal of a line prefix ... ok
testReverseIndent (TestPyCIFRW.BasicUtilitiesTestCase)
Test reversible indentation of line ... ok
testStarList (TestPyCIFRW.BasicUtilitiesTestCase)
Test that starlists allow comma-based access ... ok
testStringiness (TestPyCIFRW.BasicUtilitiesTestCase)
Check that we can detect string-valued items correctly ... ok
testTrailingBackslash (TestPyCIFRW.BasicUtilitiesTestCase)
Make sure that a trailing backslash is not removed ... ok
testTrickyFoldingRemoval (TestPyCIFRW.BasicUtilitiesTestCase)
Try to produce a tough string for unfolding ... ok
testAddToLoop (TestPyCIFRW.BlockChangeTestCase)
Test adding to a loop ... ok
testBadAddToLoop (TestPyCIFRW.BlockChangeTestCase)
Test incorrect loop addition ... ok
testChangeLoop (TestPyCIFRW.BlockChangeTestCase)
Test changing pre-existing item in loop ... ok
testDataNameCase (TestPyCIFRW.BlockChangeTestCase)
Test same name, different case causes error ... ok
testFromBlockSet (TestPyCIFRW.BlockChangeTestCase)
Test that we can use a CifBlock to set a CifBlock ... ok
testFullLoopRemove (TestPyCIFRW.BlockChangeTestCase)
Check removal of all loop items ... ok
testGetOperation (TestPyCIFRW.BlockChangeTestCase)
Test the get mapping call ... ok
testLoopRemove (TestPyCIFRW.BlockChangeTestCase)
Check item deletion inside loop ... ok
testSimpleRemove (TestPyCIFRW.BlockChangeTestCase)
Check item deletion outside loop ... ok
testBlockName (TestPyCIFRW.BlockNameTestCase)
Make sure long block names cause errors ... ok
testBlockOverwrite (TestPyCIFRW.BlockNameTestCase)
Upper/lower case should be seen as identical ... ok
testEmptyBlock (TestPyCIFRW.BlockNameTestCase)
Test that empty blocks are not the same object ... ok
testOutputOrder (TestPyCIFRW.BlockOutputOrderTestCase) ... /usr/lib/python3.9/unittest/case.py:550: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/round_trip_test.cif' mode='w' encoding='UTF-8'>
method()
ResourceWarning: Enable tracemalloc to get the object allocation traceback
ok
testBadNameSet (TestPyCIFRW.BlockRWTestCase)
test setting names with bad characters ... ok
testBadStringSet (TestPyCIFRW.BlockRWTestCase)
test setting values with bad characters ... ok
testEmptyString (TestPyCIFRW.BlockRWTestCase)
An empty string is, in fact, legal ... ok
testMoreBadStrings (TestPyCIFRW.BlockRWTestCase) ... ok
testStringSet (TestPyCIFRW.BlockRWTestCase)
test string setting ... ok
testTooLongLoopSet (TestPyCIFRW.BlockRWTestCase)
test setting overlong data names in a loop ... ok
testTooLongSet (TestPyCIFRW.BlockRWTestCase)
test setting overlong data names ... ok
testTupleComplexSet (TestPyCIFRW.BlockRWTestCase)
DEPRECATED: Test setting multiple names in loop ... ok
testTupleNumberSet (TestPyCIFRW.BlockRWTestCase)
Test tuple setting with numbers ... ok
testItemEnum (TestPyCIFRW.DDL1TestCase)
Test that enumerations are understood ... ok
testItemEsd (TestPyCIFRW.DDL1TestCase)
Test that non-esd items are not allowed with esds ... ok
testItemLooping (TestPyCIFRW.DDL1TestCase)
test that list yes/no/both works ... ok
testItemRange (TestPyCIFRW.DDL1TestCase)
Test that ranges are correctly handled ... ok
testItemType (TestPyCIFRW.DDL1TestCase)
Test that types are correctly checked and reported ... ok
testListReference (TestPyCIFRW.DDL1TestCase)
Test that _list_reference is handled correctly ... ok
testParentChild (TestPyCIFRW.DDL1TestCase)
Test that non-matching values are reported ... ok
testReport (TestPyCIFRW.DDL1TestCase) ... ok
testUniqueness (TestPyCIFRW.DDL1TestCase)
Test that non-unique values are found ... ok
testUnknownItem (TestPyCIFRW.DDL1TestCase)
Test that an unknown item returns a key error ... ok
testMandatory (TestPyCIFRW.DDLmDicTestCase)
Test that missing mandatory items are found ... /usr/lib/python3/dist-packages/ply/lex.py:767: DeprecationWarning: Flags not at the start of the expression '(?P<t_ELSEIF>(?i)ELS' (truncated)
c = re.compile('(?P<%s>%s)' % (fname, _get_regex(f)), self.reflags)
/usr/lib/python3/dist-packages/ply/lex.py:505: DeprecationWarning: Flags not at the start of the expression '(?P<t_AUGOP>(\\+\\+=)|' (truncated)
lexre = re.compile(regex, reflags)
WARNING: Token 'CASE' defined, but not used
WARNING: Token 'COMMENT' defined, but not used
WARNING: Token 'DEFAULT' defined, but not used
WARNING: Token 'ELLIPSIS' defined, but not used
WARNING: Token 'ESCAPE_NEWLINE' defined, but not used
WARNING: Token 'SWITCH' defined, but not used
WARNING: Token 'WHERE' defined, but not used
WARNING: There are 7 unused tokens
WARNING: Symbol 'exprlist' is unreachable
Generating LALR tables
WARNING: 14 shift/reduce conflicts
/<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/drel_ast_yacc.py:582: ResourceWarning: unclosed file <_io.TextIOWrapper name='/<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/parser.out' mode='w' encoding='UTF-8'>
parser = yacc.yacc()
ResourceWarning: Enable tracemalloc to get the object allocation traceback
ok
testNotMissingKey (TestPyCIFRW.DDLmDicTestCase)
Test that a key that should be present is detected ... ok
testProhibited (TestPyCIFRW.DDLmDicTestCase)
Test that prohibited items are found ... ok
testUnKeyed (TestPyCIFRW.DDLmDicTestCase)
Test that a missing key is found ... No folding in input string...
Converted
12345
678910
to abc>\
abc>
abc>12345
abc>678910
abc>
abc>
Found line folded string for prefixing...
Found prefix CIF>
"\n1234567890\\\n r t s 345 19\n\nlife don't talk to me about life" -> "\\\n\n123456789\\\n0\\\\\n\n r t s\\\n 345 19\n\nlife don't\\\n talk\\\n to me\\\n about\\\n life" -> "CIF>\\\\\nCIF>\nCIF>123456789\\\nCIF>0\\\\\nCIF>\nCIF> r t s\\\nCIF> 345 19\nCIF>\nCIF>life don't\\\nCIF> talk\\\nCIF> to me\\\nCIF> about\\\nCIF> life" -> "\\\n\n123456789\\\n0\\\\\n\n r t s\\\n 345 19\n\nlife don't\\\n talk\\\n to me\\\n about\\\n life" -> "\n1234567890\\\n r t s 345 19\n\nlife don't talk to me about life"
Found prefix abc>
Removed indent: '12345\n678910\n\n'
No folding in input string...
Found prefix cif><
Before indenting: '12345\n678910\n\n'
After indenting: 'cif><\\\ncif><12345\ncif><678910\ncif><\ncif><'
After unindent: '12345\n678910\n\n'
numpy data: array(1)
loop_
_item_name_1
_item_name#2
_item_%$#3
_address
_address2
1 'hello' 15.462 '1 high street' 'Ecuador'
2 'good_bye' -99.34 '2 high street' 'Bolivia'
3 'a space' 10804 '3 high street' 'Colombia'
4 '# 4' 0.0001 '4 high st' 'Mehico'
_non_loop_item 'Non loop string item'
_number_item 15.65
_planet 'Saturn'
_satellite 'Titan'
_rings 'True'
Before:
loop_
_item_name_1
_item_name#2
_item_%$#3
1 'hello' 15.462
2 'good_bye' -99.34
3 'a space' 10804
4 '# 4' 0.0001
_non_loop_item 'Non loop string item'
_number_item 15.65
_planet 'Saturn'
_satellite 'Titan'
_rings 'True'
After:
loop_
_item_name_1
_item_%$#3
1 15.462
2 -99.34
3 10804
4 0.0001
_non_loop_item 'Non loop string item'
_number_item 15.65
_planet 'Saturn'
_satellite 'Titan'
_rings 'True'
cf.standard is None
['testa', 'testb', 'testc', 'testd']
Writing testa, <CifFile.StarFile.StarBlock object at 0xf5bc42b0>
Writing testb, <CifFile.StarFile.StarBlock object at 0xf5b026a0>
Writing testc, <CifFile.StarFile.StarBlock object at 0xf5b02418>
Writing testd, <CifFile.StarFile.StarBlock object at 0xf5b025c8>
All blocks output.
Fail value check, match only 0-6 in string 'eca234\x0c\x0baqkadlf'
Fail value check, match only 0-30 in string 'so far, ok, but now we have a \x80'
cif_core.dic2.3.1 is a DDL1 dictionary
WARNING: ValidCifFile will be removed in the next release.
cif_core.dic2.3.1 is a DDL1 dictionary
WARNING: ValidCifFile will be removed in the next release.
cif_core.dic2.3.1 is a DDL1 dictionary
WARNING: ValidCifFile will be removed in the next release.
cif_core.dic2.3.1 is a DDL1 dictionary
WARNING: ValidCifFile will be removed in the next release.
cif_core.dic2.3.1 is a DDL1 dictionary
WARNING: ValidCifFile will be removed in the next release.
cif_core.dic2.3.1 is a DDL1 dictionary
WARNING: ValidCifFile will be removed in the next release.
cif_core.dic2.3.1 is a DDL1 dictionary
WARNING: ValidCifFile will be removed in the next release.
cif_core.dic2.3.1 is a DDL1 dictionary
WARNING: ValidCifFile will be removed in the next release.
Not matched: []
Validating block global, scope Datablock
Not matched: ['_this_item_not_dictionary', '_atom_type_not_in_dictionary_people']
Validating block ii, scope Datablock
cif_core.dic2.3.1 is a DDL1 dictionary
WARNING: ValidCifFile will be removed in the next release.
cif_core.dic2.3.1 is a DDL1 dictionary
WARNING: ValidCifFile will be removed in the next release.
DDL_DIC3.11.05 is a DDLm dictionary
Import mode All applied to following frames
['_units.code']
COM_VAL1.4.05 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_enum.cif to cached dictionaries
Loopable cats:['dictionary_audit', 'description_example', 'enumeration_set', 'dictionary_xref', 'alias', 'method', 'dictionary_valid', 'category_key', 'enumeration_default']
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']]}
Doing full dictionary initialisation
Target id: _import.get
Found explicit loop category alias: i for import
Target id: _dictionary_valid.application
DDL_DIC3.11.05 is a DDLm dictionary
Import mode All applied to following frames
['_units.code']
COM_VAL1.4.05 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_enum.cif to cached dictionaries
Loopable cats:['dictionary_audit', 'description_example', 'enumeration_set', 'dictionary_xref', 'alias', 'method', 'dictionary_valid', 'category_key', 'enumeration_default']
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']]}
Doing full dictionary initialisation
Target id: _import.get
Found explicit loop category alias: i for import
Target id: _dictionary_valid.application
{'_enumeration_set.state': [('validate_looping_ddlm', {'result': False, 'bad_items': ['_description.common']}), ('validate_loop_key_ddlm', {'result': True}), ('validate_loop_membership', {'result': True})]}
DDL_DIC3.11.05 is a DDLm dictionary
Import mode All applied to following frames
['_units.code']
COM_VAL1.4.05 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_enum.cif to cached dictionaries
Loopable cats:['dictionary_audit', 'description_example', 'enumeration_set', 'dictionary_xref', 'alias', 'method', 'dictionary_valid', 'category_key', 'enumeration_default']
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']]}
Doing full dictionary initialisation
Target id: _import.get
Found explicit loop category alias: i for import
Target id: _dictionary_valid.application
DDL_DIC3.11.05 is a DDLm dictionary
Import mode All applied to following frames
['_units.code']
COM_VAL1.4.05 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
ok
testUnlooped (TestPyCIFRW.DDLmDicTestCase)
Test that unloopable data items are found ... ok
testWrongLoop (TestPyCIFRW.DDLmDicTestCase)
Test that non-co-loopable data items are found ... ok
testHeavyImport (TestPyCIFRW.DDLmImportCase)
Test that enumerated types were imported correctly ... Added file:///<<PKGBUILDDIR>>/dictionaries/templ_enum.cif to cached dictionaries
Loopable cats:['dictionary_audit', 'description_example', 'enumeration_set', 'dictionary_xref', 'alias', 'method', 'dictionary_valid', 'category_key', 'enumeration_default']
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']]}
Doing full dictionary initialisation
Target id: _import.get
Found explicit loop category alias: i for import
Target id: _dictionary_valid.application
DDL_DIC3.11.05 is a DDLm dictionary
Import mode All applied to following frames
['_units.code']
COM_VAL1.4.05 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_enum.cif to cached dictionaries
Loopable cats:['dictionary_audit', 'description_example', 'enumeration_set', 'dictionary_xref', 'alias', 'method', 'dictionary_valid', 'category_key', 'enumeration_default']
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']]}
Doing full dictionary initialisation
Target id: _import.get
Found explicit loop category alias: i for import
Target id: _dictionary_valid.application
DDL_DIC3.11.05 is a DDLm dictionary
Import mode All applied to following frames
['_units.code']
COM_VAL1.4.05 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_enum.cif to cached dictionaries
Loopable cats:['dictionary_audit', 'description_example', 'enumeration_set', 'dictionary_xref', 'alias', 'method', 'dictionary_valid', 'category_key', 'enumeration_default']
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']]}
Doing full dictionary initialisation
Target id: _import.get
Found explicit loop category alias: i for import
Target id: _dictionary_valid.application
CIF_CORE3.0.06 is a DDLm dictionary
Import mode All applied to following frames
['_reflns.limit_k_min', '_geom_torsion.atom_site_label_3', '_geom_angle.atom_site_label_3', '_cell_measurement_refln.index_l', '_atom_type.radius_bond', '_atom_site.label_component_2', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_31', '_diffrn_orient_refln.index_h', '_diffrn_reflns_transf_matrix.33', '_atom_site.label_component_6', '_atom_type_scat.cromer_mann_a4', '_geom_angle.site_symmetry_2', '_geom_bond.site_symmetry_2', '_atom_site_aniso.u_23', '_diffrn_reflns.limit_h_min', '_atom_sites_fract_transform.mat_21', '_geom_hbond.site_symmetry_d', '_atom_site.fract_x', '_atom_sites_cartn_transform.mat_23', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns_transf_matrix.12', '_atom_site.label', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_c', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.u_23_su', '_cell.angle_beta_su', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_33', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_orient_refln.angle_psi', '_atom_type.atomic_number', '_atom_site_aniso.b_13', '_atom_sites_cartn_transform.mat_31', '_display_colour.hue', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.32', '_diffrn_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_type.electron_count', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_1', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_12', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_refln.index_k', '_geom_torsion.site_symmetry_4', '_cell.angle_alpha_su', '_diffrn_refln.angle_theta', '_space_group.name_schoenflies', '_exptl_crystal_appearance.hue', '_atom_type_scat.dispersion_real_cu', '_display_colour.red', '_atom_site_aniso.u_12', '_atom_sites_fract_transform.mat_33', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_y', '_diffrn_orient_refln.angle_kappa', '_atom_site.cartn_z', '_diffrn_refln.counts_peak', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_12', '_exptl_crystal_face.index_k', '_atom_site.label_component_5', '_geom_hbond.site_symmetry_h', '_atom_sites_cartn_transform.mat_11', '_cell.angle_gamma', '_geom_torsion.site_symmetry_2', '_cell.angle_gamma_su', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.11', '_cell.length_a_su', '_diffrn_refln.angle_chi', '_geom_contact.atom_site_label_2', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_x', '_diffrn_refln.angle_psi', '_diffrn_refln.angle_phi', '_exptl_crystal_face.diffr_phi', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_33_su', '_reflns.limit_l_min', '_diffrn_reflns.limit_k_min', '_geom_angle.site_symmetry_1', '_diffrn_refln.index_k', '_reflns.limit_h_min', '_diffrn_orient_refln.index_l', '_reflns.limit_h_max', '_cell.length_c', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_0', '_geom_contact.atom_site_label_1', '_cell_measurement_refln.index_k', '_atom_site_aniso.b_23', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a3', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_22', '_cell.length_a', '_atom_site_aniso.u_22_su', '_display_colour.green', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.mat_11', '_diffrn_reflns_transf_matrix.31', '_atom_site.fract_y_su', '_atom_site_aniso.u_13_su', '_atom_site.label_component_4', '_cell.angle_alpha', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_22_su', '_atom_type.display_colour', '_atom_site_aniso.b_33_su', '_atom_site.cartn_y_su', '_diffrn_refln.counts_total', '_atom_sites_cartn_transform.vec_3', '_atom_sites_fract_transform.mat_32', '_refln.index_l', '_diffrn_orient_refln.angle_chi', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.21', '_geom_hbond.atom_site_label_a', '_diffrn_source.target', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.mat_32', '_cell_measurement_refln.index_h', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_bg_2', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_model_site.display_colour', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c1', '_atom_site.cartn_x_su', '_atom_site.fract_z', '_exptl_crystal_face.diffr_chi', '_diffrn_orient_matrix.ub_33', '_diffrn_orient_matrix.ub_21', '_geom_torsion.atom_site_label_2', '_diffrn_orient_matrix.ub_13', '_model_site.symop', '_atom_site_aniso.b_22', '_cell.length_b', '_space_group.name_h-m_ref', '_geom_angle.site_symmetry_3', '_diffrn_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.index_h', '_diffrn_orient_matrix.ub_12', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site_aniso.b_11_su', '_cell.length_c_su', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_11', '_geom_torsion.site_symmetry_1', '_atom_sites_fract_transform.vec_1', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_h_max', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.diffr_kappa', '_exptl_crystal_face.index_l', '_atom_sites_cartn_transform.mat_33', '_atom_site.cartn_z_su', '_atom_site_aniso.u_22', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_x_su', '_atom_type_scat.cromer_mann_b1', '_geom_bond.site_symmetry_1', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.b_23_su', '_geom_torsion.atom_site_label_4', '_diffrn_standard_refln.index_k', '_atom_type_scat.hi_ang_fox_c3', '_atom_type_scat.dispersion_imag_mo', '_cell.length_b_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_reflns_transf_matrix.22', '_geom_hbond.atom_site_label_h', '_reflns.limit_k_max', '_refln.index_h', '_exptl_crystal_face.diffr_psi', '_reflns.limit_l_max', '_atom_site_aniso.u_12_su', '_atom_site_aniso.b_12', '_refln.index_k', '_geom_angle.atom_site_label_1', '_atom_type.atomic_mass', '_diffrn_refln.index_l', '_atom_site_aniso.b_12_su', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.hi_ang_fox_c0']
TEMPL_ATTR1.4.08 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_attr.cif to cached dictionaries
COM_VAL1.4.05 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_enum.cif to cached dictionaries
Loopable cats:['geom_torsion', 'diffrn_standard_refln', 'audit_author', 'diffrn_radiation_wavelength', 'atom_type', 'journal_index', 'space_group_symop', 'publ_contact_author', 'diffrn_reflns_class', 'citation_author', 'valence_param', 'geom_contact', 'citation', 'geom_bond', 'diffrn_orient_refln', 'model_site', 'publ_author', 'space_group_wyckoff', 'diffrn_attenuator', 'publ_body', 'valence_ref', 'space_group_generator', 'chemical_conn_bond', 'reflns_class', 'atom_site_aniso', 'atom_type_scat', 'geom_hbond', 'audit_link', 'display_colour', 'refine_ls_class', 'atom_site', 'diffrn_refln', 'citation_editor', 'exptl_crystal_face', 'reflns_scale', 'audit_contact_author', 'chemical_conn_atom', 'diffrn_scale_group', 'geom_angle', 'refln', 'publ_manuscript_incl_extra', 'cell_measurement_refln', 'reflns_shell']
Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']}
Expansion cat/obj values: {('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su']}
Keys for categories{'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_author': [['_audit_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'space_group_symop': [['_space_group_symop.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'valence_param': [['_valence_param.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation': [['_citation.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'publ_author': [['_publ_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_body': [['_publ_body.label']], 'valence_ref': [['_valence_ref.id']], 'space_group_generator': [['_space_group_generator.key']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_link': [['_audit_link.block_code']], 'display_colour': [['_display_colour.hue']], 'refine_ls_class': [['_refine_ls_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'audit_contact_author': [['_audit_contact_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']]}
CIF_CORE3.0.06 is a DDLm dictionary
Import mode contents applied to following frames
['_reflns.limit_k_min', '_geom_torsion.atom_site_label_3', '_geom_angle.atom_site_label_3', '_cell_measurement_refln.index_l', '_atom_type.radius_bond', '_atom_site.label_component_2', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_31', '_diffrn_orient_refln.index_h', '_diffrn_reflns_transf_matrix.33', '_atom_site.label_component_6', '_atom_type_scat.cromer_mann_a4', '_geom_angle.site_symmetry_2', '_geom_bond.site_symmetry_2', '_atom_site_aniso.u_23', '_diffrn_reflns.limit_h_min', '_atom_sites_fract_transform.mat_21', '_geom_hbond.site_symmetry_d', '_atom_site.fract_x', '_atom_sites_cartn_transform.mat_23', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns_transf_matrix.12', '_atom_site.label', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_c', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.u_23_su', '_cell.angle_beta_su', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_33', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_orient_refln.angle_psi', '_atom_type.atomic_number', '_atom_site_aniso.b_13', '_atom_sites_cartn_transform.mat_31', '_display_colour.hue', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.32', '_diffrn_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_type.electron_count', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_1', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_12', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_refln.index_k', '_geom_torsion.site_symmetry_4', '_cell.angle_alpha_su', '_diffrn_refln.angle_theta', '_space_group.name_schoenflies', '_exptl_crystal_appearance.hue', '_atom_type_scat.dispersion_real_cu', '_display_colour.red', '_atom_site_aniso.u_12', '_atom_sites_fract_transform.mat_33', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_y', '_diffrn_orient_refln.angle_kappa', '_atom_site.cartn_z', '_diffrn_refln.counts_peak', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_12', '_exptl_crystal_face.index_k', '_atom_site.label_component_5', '_geom_hbond.site_symmetry_h', '_atom_sites_cartn_transform.mat_11', '_cell.angle_gamma', '_geom_torsion.site_symmetry_2', '_cell.angle_gamma_su', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.11', '_cell.length_a_su', '_diffrn_refln.angle_chi', '_geom_contact.atom_site_label_2', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_x', '_diffrn_refln.angle_psi', '_diffrn_refln.angle_phi', '_exptl_crystal_face.diffr_phi', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_33_su', '_reflns.limit_l_min', '_diffrn_reflns.limit_k_min', '_geom_angle.site_symmetry_1', '_diffrn_refln.index_k', '_reflns.limit_h_min', '_diffrn_orient_refln.index_l', '_reflns.limit_h_max', '_cell.length_c', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_0', '_geom_contact.atom_site_label_1', '_cell_measurement_refln.index_k', '_atom_site_aniso.b_23', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a3', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_22', '_cell.length_a', '_atom_site_aniso.u_22_su', '_display_colour.green', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.mat_11', '_diffrn_reflns_transf_matrix.31', '_atom_site.fract_y_su', '_atom_site_aniso.u_13_su', '_atom_site.label_component_4', '_cell.angle_alpha', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_22_su', '_atom_type.display_colour', '_atom_site_aniso.b_33_su', '_atom_site.cartn_y_su', '_diffrn_refln.counts_total', '_atom_sites_cartn_transform.vec_3', '_atom_sites_fract_transform.mat_32', '_refln.index_l', '_diffrn_orient_refln.angle_chi', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.21', '_geom_hbond.atom_site_label_a', '_diffrn_source.target', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.mat_32', '_cell_measurement_refln.index_h', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_bg_2', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_model_site.display_colour', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c1', '_atom_site.cartn_x_su', '_atom_site.fract_z', '_exptl_crystal_face.diffr_chi', '_diffrn_orient_matrix.ub_33', '_diffrn_orient_matrix.ub_21', '_geom_torsion.atom_site_label_2', '_diffrn_orient_matrix.ub_13', '_model_site.symop', '_atom_site_aniso.b_22', '_cell.length_b', '_space_group.name_h-m_ref', '_geom_angle.site_symmetry_3', '_diffrn_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.index_h', '_diffrn_orient_matrix.ub_12', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site_aniso.b_11_su', '_cell.length_c_su', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_11', '_geom_torsion.site_symmetry_1', '_atom_sites_fract_transform.vec_1', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_h_max', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.diffr_kappa', '_exptl_crystal_face.index_l', '_atom_sites_cartn_transform.mat_33', '_atom_site.cartn_z_su', '_atom_site_aniso.u_22', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_x_su', '_atom_type_scat.cromer_mann_b1', '_geom_bond.site_symmetry_1', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.b_23_su', '_geom_torsion.atom_site_label_4', '_diffrn_standard_refln.index_k', '_atom_type_scat.hi_ang_fox_c3', '_atom_type_scat.dispersion_imag_mo', '_cell.length_b_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_reflns_transf_matrix.22', '_geom_hbond.atom_site_label_h', '_reflns.limit_k_max', '_refln.index_h', '_exptl_crystal_face.diffr_psi', '_reflns.limit_l_max', '_atom_site_aniso.u_12_su', '_atom_site_aniso.b_12', '_refln.index_k', '_geom_angle.atom_site_label_1', '_atom_type.atomic_mass', '_diffrn_refln.index_l', '_atom_site_aniso.b_12_su', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.hi_ang_fox_c0']
Importing following frames in mode contents
[('_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type.radius_bond', [{'save': 'radius_bond', 'file': 'templ_enum.cif'}]), ('_atom_site.label_component_2', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_31', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.33', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_6', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a4', 'file': 'templ_enum.cif'}]), ('_geom_angle.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_21', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_d', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_23', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_22', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_32', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.12', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label', [{'save': 'atom_site_label', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b3', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.cromer_mann_c', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_c', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.mat_31', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_23', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_kappa', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.13', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_mo', [{'save': 'dispersion_real_mo', 'file': 'templ_enum.cif'}]), ('_display_colour.blue', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_psi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_number', [{'save': 'atomic_number', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_13', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_31', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_display_colour.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_geom_contact.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_omega', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b4', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.32', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_omega', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_d', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type.electron_count', [{'save': 'electron_count', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_1', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_theta', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_12', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.element_symbol', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}, {'save': 'ion_to_element', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.hi_ang_fox_c2', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c2', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_4', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_theta', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_space_group.name_schoenflies', [{'file': 'templ_enum.cif', 'save': 'Schoenflies'}]), ('_exptl_crystal_appearance.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.dispersion_real_cu', [{'save': 'dispersion_real_cu', 'file': 'templ_enum.cif'}]), ('_display_colour.red', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_33', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_13', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_kappa', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_peak', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_12', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_5', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_h', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_11', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.11', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_a_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_chi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a1', 'file': 'templ_enum.cif'}]), ('_atom_site.cartn_x', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_psi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_phi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_phi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_c', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_net', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_2', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_1', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_0', [{'save': 'label_component', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a2', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.cromer_mann_a3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a3', 'file': 'templ_enum.cif'}]), ('_geom_contact.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_22', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_a', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_display_colour.green', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_11', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.31', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_4', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_21', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_type.display_colour', [{'save': 'colour_rgb', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_33_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_total', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_3', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_32', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_chi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_13', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.21', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_a', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_source.target', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_33', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_32', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.23', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_1', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_2', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_a', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_model_site.display_colour', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_refln.angle_phi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c1', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c1', 'file': 'templ_enum.cif'}]), ('_atom_site.cartn_x_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_chi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_33', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_21', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_13', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_model_site.symop', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_cell.length_b', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_space_group.name_h-m_ref', [{'file': 'templ_enum.cif', 'save': 'H_M_ref'}]), ('_geom_angle.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_22', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_2', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_12', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_3', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_cell.length_c_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_11', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_1', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_kappa', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_33', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_23', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b1', 'file': 'templ_enum.cif'}]), ('_geom_bond.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_cu', [{'save': 'dispersion_imag_cu', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_4', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c3', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c3', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.dispersion_imag_mo', [{'save': 'dispersion_imag_mo', 'file': 'templ_enum.cif'}]), ('_cell.length_b_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b2', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.22', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_h', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_psi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_mass', [{'save': 'atomic_mass', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_3', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c0', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c0', 'file': 'templ_enum.cif'}])]
TEMPL_ATTR1.4.08 is a DDLm dictionary
Import mode contents applied to following frames
[]
Importing following frames in mode contents
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_attr.cif to cached dictionaries
COM_VAL1.4.05 is a DDLm dictionary
Import mode contents applied to following frames
[]
Importing following frames in mode contents
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_enum.cif to cached dictionaries
Loopable cats:['geom_torsion', 'diffrn_standard_refln', 'audit_author', 'diffrn_radiation_wavelength', 'atom_type', 'journal_index', 'space_group_symop', 'publ_contact_author', 'diffrn_reflns_class', 'citation_author', 'valence_param', 'geom_contact', 'citation', 'geom_bond', 'diffrn_orient_refln', 'model_site', 'publ_author', 'space_group_wyckoff', 'diffrn_attenuator', 'publ_body', 'valence_ref', 'space_group_generator', 'chemical_conn_bond', 'reflns_class', 'atom_site_aniso', 'atom_type_scat', 'geom_hbond', 'audit_link', 'display_colour', 'refine_ls_class', 'atom_site', 'diffrn_refln', 'citation_editor', 'exptl_crystal_face', 'reflns_scale', 'audit_contact_author', 'chemical_conn_atom', 'diffrn_scale_group', 'geom_angle', 'refln', 'publ_manuscript_incl_extra', 'cell_measurement_refln', 'reflns_shell']
Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']}
Expansion cat/obj values: {('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su']}
ok
testLightFullImport (TestPyCIFRW.DDLmImportCase)
Test that we properly import nested dictionaries ... Keys for categories{'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_author': [['_audit_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'space_group_symop': [['_space_group_symop.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'valence_param': [['_valence_param.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation': [['_citation.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'publ_author': [['_publ_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_body': [['_publ_body.label']], 'valence_ref': [['_valence_ref.id']], 'space_group_generator': [['_space_group_generator.key']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_link': [['_audit_link.block_code']], 'display_colour': [['_display_colour.hue']], 'refine_ls_class': [['_refine_ls_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'audit_contact_author': [['_audit_contact_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']]}
CIF_CORE3.0.06 is a DDLm dictionary
Import mode All applied to following frames
['_reflns.limit_k_min', '_geom_torsion.atom_site_label_3', '_geom_angle.atom_site_label_3', '_cell_measurement_refln.index_l', '_atom_type.radius_bond', '_atom_site.label_component_2', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_31', '_diffrn_orient_refln.index_h', '_diffrn_reflns_transf_matrix.33', '_atom_site.label_component_6', '_atom_type_scat.cromer_mann_a4', '_geom_angle.site_symmetry_2', '_geom_bond.site_symmetry_2', '_atom_site_aniso.u_23', '_diffrn_reflns.limit_h_min', '_atom_sites_fract_transform.mat_21', '_geom_hbond.site_symmetry_d', '_atom_site.fract_x', '_atom_sites_cartn_transform.mat_23', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns_transf_matrix.12', '_atom_site.label', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_c', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.u_23_su', '_cell.angle_beta_su', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_33', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_orient_refln.angle_psi', '_atom_type.atomic_number', '_atom_site_aniso.b_13', '_atom_sites_cartn_transform.mat_31', '_display_colour.hue', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.32', '_diffrn_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_type.electron_count', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_1', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_12', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_refln.index_k', '_geom_torsion.site_symmetry_4', '_cell.angle_alpha_su', '_diffrn_refln.angle_theta', '_space_group.name_schoenflies', '_exptl_crystal_appearance.hue', '_atom_type_scat.dispersion_real_cu', '_display_colour.red', '_atom_site_aniso.u_12', '_atom_sites_fract_transform.mat_33', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_y', '_diffrn_orient_refln.angle_kappa', '_atom_site.cartn_z', '_diffrn_refln.counts_peak', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_12', '_exptl_crystal_face.index_k', '_atom_site.label_component_5', '_geom_hbond.site_symmetry_h', '_atom_sites_cartn_transform.mat_11', '_cell.angle_gamma', '_geom_torsion.site_symmetry_2', '_cell.angle_gamma_su', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.11', '_cell.length_a_su', '_diffrn_refln.angle_chi', '_geom_contact.atom_site_label_2', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_x', '_diffrn_refln.angle_psi', '_diffrn_refln.angle_phi', '_exptl_crystal_face.diffr_phi', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_33_su', '_reflns.limit_l_min', '_diffrn_reflns.limit_k_min', '_geom_angle.site_symmetry_1', '_diffrn_refln.index_k', '_reflns.limit_h_min', '_diffrn_orient_refln.index_l', '_reflns.limit_h_max', '_cell.length_c', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_0', '_geom_contact.atom_site_label_1', '_cell_measurement_refln.index_k', '_atom_site_aniso.b_23', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a3', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_22', '_cell.length_a', '_atom_site_aniso.u_22_su', '_display_colour.green', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.mat_11', '_diffrn_reflns_transf_matrix.31', '_atom_site.fract_y_su', '_atom_site_aniso.u_13_su', '_atom_site.label_component_4', '_cell.angle_alpha', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_22_su', '_atom_type.display_colour', '_atom_site_aniso.b_33_su', '_atom_site.cartn_y_su', '_diffrn_refln.counts_total', '_atom_sites_cartn_transform.vec_3', '_atom_sites_fract_transform.mat_32', '_refln.index_l', '_diffrn_orient_refln.angle_chi', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.21', '_geom_hbond.atom_site_label_a', '_diffrn_source.target', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.mat_32', '_cell_measurement_refln.index_h', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_bg_2', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_model_site.display_colour', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c1', '_atom_site.cartn_x_su', '_atom_site.fract_z', '_exptl_crystal_face.diffr_chi', '_diffrn_orient_matrix.ub_33', '_diffrn_orient_matrix.ub_21', '_geom_torsion.atom_site_label_2', '_diffrn_orient_matrix.ub_13', '_model_site.symop', '_atom_site_aniso.b_22', '_cell.length_b', '_space_group.name_h-m_ref', '_geom_angle.site_symmetry_3', '_diffrn_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.index_h', '_diffrn_orient_matrix.ub_12', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site_aniso.b_11_su', '_cell.length_c_su', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_11', '_geom_torsion.site_symmetry_1', '_atom_sites_fract_transform.vec_1', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_h_max', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.diffr_kappa', '_exptl_crystal_face.index_l', '_atom_sites_cartn_transform.mat_33', '_atom_site.cartn_z_su', '_atom_site_aniso.u_22', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_x_su', '_atom_type_scat.cromer_mann_b1', '_geom_bond.site_symmetry_1', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.b_23_su', '_geom_torsion.atom_site_label_4', '_diffrn_standard_refln.index_k', '_atom_type_scat.hi_ang_fox_c3', '_atom_type_scat.dispersion_imag_mo', '_cell.length_b_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_reflns_transf_matrix.22', '_geom_hbond.atom_site_label_h', '_reflns.limit_k_max', '_refln.index_h', '_exptl_crystal_face.diffr_psi', '_reflns.limit_l_max', '_atom_site_aniso.u_12_su', '_atom_site_aniso.b_12', '_refln.index_k', '_geom_angle.atom_site_label_1', '_atom_type.atomic_mass', '_diffrn_refln.index_l', '_atom_site_aniso.b_12_su', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.hi_ang_fox_c0']
TEMPL_ATTR1.4.08 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_attr.cif to cached dictionaries
COM_VAL1.4.05 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_enum.cif to cached dictionaries
Loopable cats:['geom_torsion', 'diffrn_standard_refln', 'audit_author', 'diffrn_radiation_wavelength', 'atom_type', 'journal_index', 'space_group_symop', 'publ_contact_author', 'diffrn_reflns_class', 'citation_author', 'valence_param', 'geom_contact', 'citation', 'geom_bond', 'diffrn_orient_refln', 'model_site', 'publ_author', 'space_group_wyckoff', 'diffrn_attenuator', 'publ_body', 'valence_ref', 'space_group_generator', 'chemical_conn_bond', 'reflns_class', 'atom_site_aniso', 'atom_type_scat', 'geom_hbond', 'audit_link', 'display_colour', 'refine_ls_class', 'atom_site', 'diffrn_refln', 'citation_editor', 'exptl_crystal_face', 'reflns_scale', 'audit_contact_author', 'chemical_conn_atom', 'diffrn_scale_group', 'geom_angle', 'refln', 'publ_manuscript_incl_extra', 'cell_measurement_refln', 'reflns_shell']
Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']}
Expansion cat/obj values: {('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su']}
Keys for categories{'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_author': [['_audit_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'space_group_symop': [['_space_group_symop.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'valence_param': [['_valence_param.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation': [['_citation.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'publ_author': [['_publ_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_body': [['_publ_body.label']], 'valence_ref': [['_valence_ref.id']], 'space_group_generator': [['_space_group_generator.key']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_link': [['_audit_link.block_code']], 'display_colour': [['_display_colour.hue']], 'refine_ls_class': [['_refine_ls_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'audit_contact_author': [['_audit_contact_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']]}
CIF_CORE3.0.06 is a DDLm dictionary
Import mode contents applied to following frames
['_reflns.limit_k_min', '_geom_torsion.atom_site_label_3', '_geom_angle.atom_site_label_3', '_cell_measurement_refln.index_l', '_atom_type.radius_bond', '_atom_site.label_component_2', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_31', '_diffrn_orient_refln.index_h', '_diffrn_reflns_transf_matrix.33', '_atom_site.label_component_6', '_atom_type_scat.cromer_mann_a4', '_geom_angle.site_symmetry_2', '_geom_bond.site_symmetry_2', '_atom_site_aniso.u_23', '_diffrn_reflns.limit_h_min', '_atom_sites_fract_transform.mat_21', '_geom_hbond.site_symmetry_d', '_atom_site.fract_x', '_atom_sites_cartn_transform.mat_23', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns_transf_matrix.12', '_atom_site.label', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_c', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.u_23_su', '_cell.angle_beta_su', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_33', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_orient_refln.angle_psi', '_atom_type.atomic_number', '_atom_site_aniso.b_13', '_atom_sites_cartn_transform.mat_31', '_display_colour.hue', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.32', '_diffrn_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_type.electron_count', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_1', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_12', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_refln.index_k', '_geom_torsion.site_symmetry_4', '_cell.angle_alpha_su', '_diffrn_refln.angle_theta', '_space_group.name_schoenflies', '_exptl_crystal_appearance.hue', '_atom_type_scat.dispersion_real_cu', '_display_colour.red', '_atom_site_aniso.u_12', '_atom_sites_fract_transform.mat_33', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_y', '_diffrn_orient_refln.angle_kappa', '_atom_site.cartn_z', '_diffrn_refln.counts_peak', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_12', '_exptl_crystal_face.index_k', '_atom_site.label_component_5', '_geom_hbond.site_symmetry_h', '_atom_sites_cartn_transform.mat_11', '_cell.angle_gamma', '_geom_torsion.site_symmetry_2', '_cell.angle_gamma_su', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.11', '_cell.length_a_su', '_diffrn_refln.angle_chi', '_geom_contact.atom_site_label_2', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_x', '_diffrn_refln.angle_psi', '_diffrn_refln.angle_phi', '_exptl_crystal_face.diffr_phi', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_33_su', '_reflns.limit_l_min', '_diffrn_reflns.limit_k_min', '_geom_angle.site_symmetry_1', '_diffrn_refln.index_k', '_reflns.limit_h_min', '_diffrn_orient_refln.index_l', '_reflns.limit_h_max', '_cell.length_c', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_0', '_geom_contact.atom_site_label_1', '_cell_measurement_refln.index_k', '_atom_site_aniso.b_23', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a3', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_22', '_cell.length_a', '_atom_site_aniso.u_22_su', '_display_colour.green', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.mat_11', '_diffrn_reflns_transf_matrix.31', '_atom_site.fract_y_su', '_atom_site_aniso.u_13_su', '_atom_site.label_component_4', '_cell.angle_alpha', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_22_su', '_atom_type.display_colour', '_atom_site_aniso.b_33_su', '_atom_site.cartn_y_su', '_diffrn_refln.counts_total', '_atom_sites_cartn_transform.vec_3', '_atom_sites_fract_transform.mat_32', '_refln.index_l', '_diffrn_orient_refln.angle_chi', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.21', '_geom_hbond.atom_site_label_a', '_diffrn_source.target', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.mat_32', '_cell_measurement_refln.index_h', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_bg_2', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_model_site.display_colour', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c1', '_atom_site.cartn_x_su', '_atom_site.fract_z', '_exptl_crystal_face.diffr_chi', '_diffrn_orient_matrix.ub_33', '_diffrn_orient_matrix.ub_21', '_geom_torsion.atom_site_label_2', '_diffrn_orient_matrix.ub_13', '_model_site.symop', '_atom_site_aniso.b_22', '_cell.length_b', '_space_group.name_h-m_ref', '_geom_angle.site_symmetry_3', '_diffrn_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.index_h', '_diffrn_orient_matrix.ub_12', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site_aniso.b_11_su', '_cell.length_c_su', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_11', '_geom_torsion.site_symmetry_1', '_atom_sites_fract_transform.vec_1', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_h_max', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.diffr_kappa', '_exptl_crystal_face.index_l', '_atom_sites_cartn_transform.mat_33', '_atom_site.cartn_z_su', '_atom_site_aniso.u_22', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_x_su', '_atom_type_scat.cromer_mann_b1', '_geom_bond.site_symmetry_1', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.b_23_su', '_geom_torsion.atom_site_label_4', '_diffrn_standard_refln.index_k', '_atom_type_scat.hi_ang_fox_c3', '_atom_type_scat.dispersion_imag_mo', '_cell.length_b_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_reflns_transf_matrix.22', '_geom_hbond.atom_site_label_h', '_reflns.limit_k_max', '_refln.index_h', '_exptl_crystal_face.diffr_psi', '_reflns.limit_l_max', '_atom_site_aniso.u_12_su', '_atom_site_aniso.b_12', '_refln.index_k', '_geom_angle.atom_site_label_1', '_atom_type.atomic_mass', '_diffrn_refln.index_l', '_atom_site_aniso.b_12_su', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.hi_ang_fox_c0']
Importing following frames in mode contents
[('_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type.radius_bond', [{'save': 'radius_bond', 'file': 'templ_enum.cif'}]), ('_atom_site.label_component_2', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_31', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.33', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_6', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a4', 'file': 'templ_enum.cif'}]), ('_geom_angle.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_21', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_d', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_23', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_22', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_32', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.12', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label', [{'save': 'atom_site_label', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b3', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.cromer_mann_c', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_c', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.mat_31', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_23', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_kappa', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.13', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_mo', [{'save': 'dispersion_real_mo', 'file': 'templ_enum.cif'}]), ('_display_colour.blue', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_psi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_number', [{'save': 'atomic_number', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_13', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_31', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_display_colour.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_geom_contact.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_omega', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b4', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.32', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_omega', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_d', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type.electron_count', [{'save': 'electron_count', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_1', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_theta', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_12', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.element_symbol', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}, {'save': 'ion_to_element', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.hi_ang_fox_c2', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c2', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_4', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_theta', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_space_group.name_schoenflies', [{'file': 'templ_enum.cif', 'save': 'Schoenflies'}]), ('_exptl_crystal_appearance.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.dispersion_real_cu', [{'save': 'dispersion_real_cu', 'file': 'templ_enum.cif'}]), ('_display_colour.red', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_33', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_13', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_kappa', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_peak', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_12', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_5', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_h', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_11', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.11', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_a_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_chi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a1', 'file': 'templ_enum.cif'}]), ('_atom_site.cartn_x', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_psi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_phi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_phi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_c', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_net', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_2', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_1', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_0', [{'save': 'label_component', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a2', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.cromer_mann_a3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a3', 'file': 'templ_enum.cif'}]), ('_geom_contact.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_22', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_a', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_display_colour.green', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_11', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.31', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_4', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_21', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_type.display_colour', [{'save': 'colour_rgb', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_33_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_total', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_3', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_32', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_chi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_13', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.21', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_a', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_source.target', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_33', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_32', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.23', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_1', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_2', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_a', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_model_site.display_colour', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_refln.angle_phi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c1', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c1', 'file': 'templ_enum.cif'}]), ('_atom_site.cartn_x_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_chi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_33', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_21', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_13', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_model_site.symop', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_cell.length_b', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_space_group.name_h-m_ref', [{'file': 'templ_enum.cif', 'save': 'H_M_ref'}]), ('_geom_angle.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_22', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_2', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_12', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_3', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_cell.length_c_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_11', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_1', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_kappa', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_33', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_23', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b1', 'file': 'templ_enum.cif'}]), ('_geom_bond.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_cu', [{'save': 'dispersion_imag_cu', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_4', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c3', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c3', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.dispersion_imag_mo', [{'save': 'dispersion_imag_mo', 'file': 'templ_enum.cif'}]), ('_cell.length_b_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b2', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.22', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_h', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_psi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_mass', [{'save': 'atomic_mass', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_3', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c0', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c0', 'file': 'templ_enum.cif'}])]
TEMPL_ATTR1.4.08 is a DDLm dictionary
Import mode contents applied to following frames
[]
Importing following frames in mode contents
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_attr.cif to cached dictionaries
COM_VAL1.4.05 is a DDLm dictionary
Import mode contents applied to following frames
[]
Importing following frames in mode contents
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_enum.cif to cached dictionaries
Loopable cats:['geom_torsion', 'diffrn_standard_refln', 'audit_author', 'diffrn_radiation_wavelength', 'atom_type', 'journal_index', 'space_group_symop', 'publ_contact_author', 'diffrn_reflns_class', 'citation_author', 'valence_param', 'geom_contact', 'citation', 'geom_bond', 'diffrn_orient_refln', 'model_site', 'publ_author', 'space_group_wyckoff', 'diffrn_attenuator', 'publ_body', 'valence_ref', 'space_group_generator', 'chemical_conn_bond', 'reflns_class', 'atom_site_aniso', 'atom_type_scat', 'geom_hbond', 'audit_link', 'display_colour', 'refine_ls_class', 'atom_site', 'diffrn_refln', 'citation_editor', 'exptl_crystal_face', 'reflns_scale', 'audit_contact_author', 'chemical_conn_atom', 'diffrn_scale_group', 'geom_angle', 'refln', 'publ_manuscript_incl_extra', 'cell_measurement_refln', 'reflns_shell']
Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']}
Expansion cat/obj values: {('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su']}
Keys for categories{'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_author': [['_audit_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'space_group_symop': [['_space_group_symop.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'valence_param': [['_valence_param.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation': [['_citation.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'publ_author': [['_publ_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_body': [['_publ_body.label']], 'valence_ref': [['_valence_ref.id']], 'space_group_generator': [['_space_group_generator.key']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_link': [['_audit_link.block_code']], 'display_colour': [['_display_colour.hue']], 'refine_ls_class': [['_refine_ls_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'audit_contact_author': [['_audit_contact_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']]}
CIF_MER2.4 is a DDLm dictionary
Import mode Full applied to following frames
['pd_group']
Importing following frames in mode Full
[('pd_group', [{'file': 'cif_core_ddlm.dic', 'save': 'CIF_CORE', 'mode': 'Full'}])]
CIF_CORE3.0.06 is a DDLm dictionary
Import mode Full applied to following frames
['_reflns.limit_k_min', '_geom_torsion.atom_site_label_3', '_geom_angle.atom_site_label_3', '_cell_measurement_refln.index_l', '_atom_type.radius_bond', '_atom_site.label_component_2', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_31', '_diffrn_orient_refln.index_h', '_diffrn_reflns_transf_matrix.33', '_atom_site.label_component_6', '_atom_type_scat.cromer_mann_a4', '_geom_angle.site_symmetry_2', '_geom_bond.site_symmetry_2', '_atom_site_aniso.u_23', '_diffrn_reflns.limit_h_min', '_atom_sites_fract_transform.mat_21', '_geom_hbond.site_symmetry_d', '_atom_site.fract_x', '_atom_sites_cartn_transform.mat_23', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns_transf_matrix.12', '_atom_site.label', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_c', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.u_23_su', '_cell.angle_beta_su', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_33', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_orient_refln.angle_psi', '_atom_type.atomic_number', '_atom_site_aniso.b_13', '_atom_sites_cartn_transform.mat_31', '_display_colour.hue', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.32', '_diffrn_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_type.electron_count', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_1', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_12', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_refln.index_k', '_geom_torsion.site_symmetry_4', '_cell.angle_alpha_su', '_diffrn_refln.angle_theta', '_space_group.name_schoenflies', '_exptl_crystal_appearance.hue', '_atom_type_scat.dispersion_real_cu', '_display_colour.red', '_atom_site_aniso.u_12', '_atom_sites_fract_transform.mat_33', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_y', '_diffrn_orient_refln.angle_kappa', '_atom_site.cartn_z', '_diffrn_refln.counts_peak', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_12', '_exptl_crystal_face.index_k', '_atom_site.label_component_5', '_geom_hbond.site_symmetry_h', '_atom_sites_cartn_transform.mat_11', '_cell.angle_gamma', '_geom_torsion.site_symmetry_2', '_cell.angle_gamma_su', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.11', '_cell.length_a_su', '_diffrn_refln.angle_chi', '_geom_contact.atom_site_label_2', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_x', '_diffrn_refln.angle_psi', '_diffrn_refln.angle_phi', '_exptl_crystal_face.diffr_phi', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_33_su', '_reflns.limit_l_min', '_diffrn_reflns.limit_k_min', '_geom_angle.site_symmetry_1', '_diffrn_refln.index_k', '_reflns.limit_h_min', '_diffrn_orient_refln.index_l', '_reflns.limit_h_max', '_cell.length_c', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_0', '_geom_contact.atom_site_label_1', '_cell_measurement_refln.index_k', '_atom_site_aniso.b_23', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a3', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_22', '_cell.length_a', '_atom_site_aniso.u_22_su', '_display_colour.green', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.mat_11', '_diffrn_reflns_transf_matrix.31', '_atom_site.fract_y_su', '_atom_site_aniso.u_13_su', '_atom_site.label_component_4', '_cell.angle_alpha', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_22_su', '_atom_type.display_colour', '_atom_site_aniso.b_33_su', '_atom_site.cartn_y_su', '_diffrn_refln.counts_total', '_atom_sites_cartn_transform.vec_3', '_atom_sites_fract_transform.mat_32', '_refln.index_l', '_diffrn_orient_refln.angle_chi', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.21', '_geom_hbond.atom_site_label_a', '_diffrn_source.target', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.mat_32', '_cell_measurement_refln.index_h', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_bg_2', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_model_site.display_colour', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c1', '_atom_site.cartn_x_su', '_atom_site.fract_z', '_exptl_crystal_face.diffr_chi', '_diffrn_orient_matrix.ub_33', '_diffrn_orient_matrix.ub_21', '_geom_torsion.atom_site_label_2', '_diffrn_orient_matrix.ub_13', '_model_site.symop', '_atom_site_aniso.b_22', '_cell.length_b', '_space_group.name_h-m_ref', '_geom_angle.site_symmetry_3', '_diffrn_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.index_h', '_diffrn_orient_matrix.ub_12', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site_aniso.b_11_su', '_cell.length_c_su', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_11', '_geom_torsion.site_symmetry_1', '_atom_sites_fract_transform.vec_1', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_h_max', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.diffr_kappa', '_exptl_crystal_face.index_l', '_atom_sites_cartn_transform.mat_33', '_atom_site.cartn_z_su', '_atom_site_aniso.u_22', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_x_su', '_atom_type_scat.cromer_mann_b1', '_geom_bond.site_symmetry_1', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.b_23_su', '_geom_torsion.atom_site_label_4', '_diffrn_standard_refln.index_k', '_atom_type_scat.hi_ang_fox_c3', '_atom_type_scat.dispersion_imag_mo', '_cell.length_b_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_reflns_transf_matrix.22', '_geom_hbond.atom_site_label_h', '_reflns.limit_k_max', '_refln.index_h', '_exptl_crystal_face.diffr_psi', '_reflns.limit_l_max', '_atom_site_aniso.u_12_su', '_atom_site_aniso.b_12', '_refln.index_k', '_geom_angle.atom_site_label_1', '_atom_type.atomic_mass', '_diffrn_refln.index_l', '_atom_site_aniso.b_12_su', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.hi_ang_fox_c0']
Importing following frames in mode Full
[('_reflns.limit_k_min', []), ('_geom_torsion.atom_site_label_3', []), ('_geom_angle.atom_site_label_3', []), ('_cell_measurement_refln.index_l', []), ('_atom_type.radius_bond', []), ('_atom_site.label_component_2', []), ('_geom_bond.atom_site_label_2', []), ('_diffrn_orient_matrix.ub_31', []), ('_diffrn_orient_refln.index_h', []), ('_diffrn_reflns_transf_matrix.33', []), ('_atom_site.label_component_6', []), ('_atom_type_scat.cromer_mann_a4', []), ('_geom_angle.site_symmetry_2', []), ('_geom_bond.site_symmetry_2', []), ('_atom_site_aniso.u_23', []), ('_diffrn_reflns.limit_h_min', []), ('_atom_sites_fract_transform.mat_21', []), ('_geom_hbond.site_symmetry_d', []), ('_atom_site.fract_x', []), ('_atom_sites_cartn_transform.mat_23', []), ('_atom_sites_fract_transform.mat_22', []), ('_diffrn_orient_matrix.ub_32', []), ('_diffrn_reflns_transf_matrix.12', []), ('_atom_site.label', []), ('_atom_type_scat.cromer_mann_b3', []), ('_atom_type_scat.cromer_mann_c', []), ('_atom_sites_fract_transform.mat_31', []), ('_exptl_crystal_face.index_h', []), ('_atom_sites_fract_transform.mat_23', []), ('_atom_site_aniso.u_23_su', []), ('_cell.angle_beta_su', []), ('_diffrn_refln.angle_kappa', []), ('_atom_site_aniso.u_33', []), ('_diffrn_reflns_transf_matrix.13', []), ('_atom_type_scat.dispersion_real_mo', []), ('_display_colour.blue', []), ('_diffrn_orient_refln.angle_psi', []), ('_atom_type.atomic_number', []), ('_atom_site_aniso.b_13', []), ('_atom_sites_cartn_transform.mat_31', []), ('_display_colour.hue', []), ('_geom_contact.site_symmetry_2', []), ('_diffrn_orient_refln.angle_omega', []), ('_atom_type_scat.cromer_mann_b4', []), ('_diffrn_reflns_transf_matrix.32', []), ('_diffrn_refln.angle_omega', []), ('_geom_hbond.atom_site_label_d', []), ('_atom_type.electron_count', []), ('_diffrn_reflns.limit_l_max', []), ('_atom_site.label_component_1', []), ('_diffrn_orient_refln.angle_theta', []), ('_atom_sites_fract_transform.mat_12', []), ('_atom_type.element_symbol', []), ('_atom_type_scat.hi_ang_fox_c2', []), ('_diffrn_orient_refln.index_k', []), ('_geom_torsion.site_symmetry_4', []), ('_cell.angle_alpha_su', []), ('_diffrn_refln.angle_theta', []), ('_space_group.name_schoenflies', []), ('_exptl_crystal_appearance.hue', []), ('_atom_type_scat.dispersion_real_cu', []), ('_display_colour.red', []), ('_atom_site_aniso.u_12', []), ('_atom_sites_fract_transform.mat_33', []), ('_atom_sites_fract_transform.mat_13', []), ('_atom_site.cartn_y', []), ('_diffrn_orient_refln.angle_kappa', []), ('_atom_site.cartn_z', []), ('_diffrn_refln.counts_peak', []), ('_atom_site.fract_y', []), ('_atom_sites_cartn_transform.mat_12', []), ('_exptl_crystal_face.index_k', []), ('_atom_site.label_component_5', []), ('_geom_hbond.site_symmetry_h', []), ('_atom_sites_cartn_transform.mat_11', []), ('_cell.angle_gamma', []), ('_geom_torsion.site_symmetry_2', []), ('_cell.angle_gamma_su', []), ('_atom_site_aniso.b_11', []), ('_diffrn_reflns_transf_matrix.11', []), ('_cell.length_a_su', []), ('_diffrn_refln.angle_chi', []), ('_geom_contact.atom_site_label_2', []), ('_atom_type_scat.cromer_mann_a1', []), ('_atom_site.cartn_x', []), ('_diffrn_refln.angle_psi', []), ('_diffrn_refln.angle_phi', []), ('_exptl_crystal_face.diffr_phi', []), ('_diffrn_standard_refln.index_l', []), ('_atom_site_aniso.u_33_su', []), ('_reflns.limit_l_min', []), ('_diffrn_reflns.limit_k_min', []), ('_geom_angle.site_symmetry_1', []), ('_diffrn_refln.index_k', []), ('_reflns.limit_h_min', []), ('_diffrn_orient_refln.index_l', []), ('_reflns.limit_h_max', []), ('_cell.length_c', []), ('_diffrn_refln.counts_net', []), ('_atom_sites_fract_transform.vec_2', []), ('_atom_sites_cartn_transform.vec_1', []), ('_atom_site.label_component_0', []), ('_geom_contact.atom_site_label_1', []), ('_cell_measurement_refln.index_k', []), ('_atom_site_aniso.b_23', []), ('_atom_type_scat.cromer_mann_a2', []), ('_atom_type_scat.cromer_mann_a3', []), ('_geom_contact.site_symmetry_1', []), ('_atom_site_aniso.u_11_su', []), ('_diffrn_orient_matrix.ub_22', []), ('_cell.length_a', []), ('_atom_site_aniso.u_22_su', []), ('_display_colour.green', []), ('_atom_site_aniso.u_13', []), ('_atom_sites_fract_transform.mat_11', []), ('_diffrn_reflns_transf_matrix.31', []), ('_atom_site.fract_y_su', []), ('_atom_site_aniso.u_13_su', []), ('_atom_site.label_component_4', []), ('_cell.angle_alpha', []), ('_atom_sites_cartn_transform.mat_21', []), ('_atom_site_aniso.b_13_su', []), ('_atom_site_aniso.b_22_su', []), ('_atom_type.display_colour', []), ('_atom_site_aniso.b_33_su', []), ('_atom_site.cartn_y_su', []), ('_diffrn_refln.counts_total', []), ('_atom_sites_cartn_transform.vec_3', []), ('_atom_sites_fract_transform.mat_32', []), ('_refln.index_l', []), ('_diffrn_orient_refln.angle_chi', []), ('_atom_site_aniso.u_11', []), ('_atom_sites_cartn_transform.mat_13', []), ('_diffrn_reflns_transf_matrix.21', []), ('_geom_hbond.atom_site_label_a', []), ('_diffrn_source.target', []), ('_atom_site_aniso.b_33', []), ('_atom_sites_cartn_transform.mat_32', []), ('_cell_measurement_refln.index_h', []), ('_cell.angle_beta', []), ('_diffrn_reflns_transf_matrix.23', []), ('_diffrn_refln.counts_bg_1', []), ('_diffrn_refln.counts_bg_2', []), ('_geom_hbond.site_symmetry_a', []), ('_geom_torsion.site_symmetry_3', []), ('_model_site.display_colour', []), ('_diffrn_orient_refln.angle_phi', []), ('_atom_type_scat.hi_ang_fox_c1', []), ('_atom_site.cartn_x_su', []), ('_atom_site.fract_z', []), ('_exptl_crystal_face.diffr_chi', []), ('_diffrn_orient_matrix.ub_33', []), ('_diffrn_orient_matrix.ub_21', []), ('_geom_torsion.atom_site_label_2', []), ('_diffrn_orient_matrix.ub_13', []), ('_model_site.symop', []), ('_atom_site_aniso.b_22', []), ('_cell.length_b', []), ('_space_group.name_h-m_ref', []), ('_geom_angle.site_symmetry_3', []), ('_diffrn_reflns.limit_l_min', []), ('_atom_sites_cartn_transform.mat_22', []), ('_atom_sites_cartn_transform.vec_2', []), ('_diffrn_refln.index_h', []), ('_diffrn_orient_matrix.ub_12', []), ('_atom_site.fract_z_su', []), ('_atom_site.label_component_3', []), ('_atom_site_aniso.b_11_su', []), ('_cell.length_c_su', []), ('_geom_torsion.atom_site_label_1', []), ('_diffrn_orient_matrix.ub_11', []), ('_geom_torsion.site_symmetry_1', []), ('_atom_sites_fract_transform.vec_1', []), ('_diffrn_standard_refln.index_h', []), ('_diffrn_reflns.limit_h_max', []), ('_geom_bond.atom_site_label_1', []), ('_exptl_crystal_face.diffr_kappa', []), ('_exptl_crystal_face.index_l', []), ('_atom_sites_cartn_transform.mat_33', []), ('_atom_site.cartn_z_su', []), ('_atom_site_aniso.u_22', []), ('_diffrn_orient_matrix.ub_23', []), ('_atom_site.fract_x_su', []), ('_atom_type_scat.cromer_mann_b1', []), ('_geom_bond.site_symmetry_1', []), ('_atom_type_scat.dispersion_imag_cu', []), ('_diffrn_reflns.limit_k_max', []), ('_atom_site_aniso.b_23_su', []), ('_geom_torsion.atom_site_label_4', []), ('_diffrn_standard_refln.index_k', []), ('_atom_type_scat.hi_ang_fox_c3', []), ('_atom_type_scat.dispersion_imag_mo', []), ('_cell.length_b_su', []), ('_atom_type_scat.cromer_mann_b2', []), ('_diffrn_reflns_transf_matrix.22', []), ('_geom_hbond.atom_site_label_h', []), ('_reflns.limit_k_max', []), ('_refln.index_h', []), ('_exptl_crystal_face.diffr_psi', []), ('_reflns.limit_l_max', []), ('_atom_site_aniso.u_12_su', []), ('_atom_site_aniso.b_12', []), ('_refln.index_k', []), ('_geom_angle.atom_site_label_1', []), ('_atom_type.atomic_mass', []), ('_diffrn_refln.index_l', []), ('_atom_site_aniso.b_12_su', []), ('_atom_sites_fract_transform.vec_3', []), ('_atom_type_scat.hi_ang_fox_c0', [])]
ok
testLightImport (TestPyCIFRW.DDLmImportCase)
Test that light importation succeeds ... Loopable cats:['geom_torsion', 'diffrn_standard_refln', 'audit_author', 'diffrn_radiation_wavelength', 'atom_type', 'journal_index', 'space_group_symop', 'publ_contact_author', 'diffrn_reflns_class', 'citation_author', 'valence_param', 'geom_contact', 'citation', 'geom_bond', 'diffrn_orient_refln', 'model_site', 'publ_author', 'space_group_wyckoff', 'diffrn_attenuator', 'publ_body', 'valence_ref', 'space_group_generator', 'chemical_conn_bond', 'reflns_class', 'atom_site_aniso', 'atom_type_scat', 'geom_hbond', 'audit_link', 'display_colour', 'refine_ls_class', 'atom_site', 'diffrn_refln', 'citation_editor', 'exptl_crystal_face', 'reflns_scale', 'audit_contact_author', 'chemical_conn_atom', 'diffrn_scale_group', 'geom_angle', 'refln', 'publ_manuscript_incl_extra', 'cell_measurement_refln', 'reflns_shell']
Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']}
Expansion cat/obj values: {('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su']}
Keys for categories{'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_author': [['_audit_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'space_group_symop': [['_space_group_symop.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'valence_param': [['_valence_param.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation': [['_citation.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'publ_author': [['_publ_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_body': [['_publ_body.label']], 'valence_ref': [['_valence_ref.id']], 'space_group_generator': [['_space_group_generator.key']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_link': [['_audit_link.block_code']], 'display_colour': [['_display_colour.hue']], 'refine_ls_class': [['_refine_ls_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'audit_contact_author': [['_audit_contact_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']]}
Added file:///<<PKGBUILDDIR>>/dictionaries/cif_core_ddlm.dic to cached dictionaries
Loopable cats:['pd_block_diffractogram', 'refln', 'pd_calc']
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{'pd_block_diffractogram': [['_pd_block_diffractogram.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l', '_pd_refln.phase_id']], 'pd_calc': [['_pd_calc.point_id']]}
CIF_CORE3.0.06 is a DDLm dictionary
Import mode All applied to following frames
['_reflns.limit_k_min', '_geom_torsion.atom_site_label_3', '_geom_angle.atom_site_label_3', '_cell_measurement_refln.index_l', '_atom_type.radius_bond', '_atom_site.label_component_2', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_31', '_diffrn_orient_refln.index_h', '_diffrn_reflns_transf_matrix.33', '_atom_site.label_component_6', '_atom_type_scat.cromer_mann_a4', '_geom_angle.site_symmetry_2', '_geom_bond.site_symmetry_2', '_atom_site_aniso.u_23', '_diffrn_reflns.limit_h_min', '_atom_sites_fract_transform.mat_21', '_geom_hbond.site_symmetry_d', '_atom_site.fract_x', '_atom_sites_cartn_transform.mat_23', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns_transf_matrix.12', '_atom_site.label', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_c', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.u_23_su', '_cell.angle_beta_su', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_33', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_orient_refln.angle_psi', '_atom_type.atomic_number', '_atom_site_aniso.b_13', '_atom_sites_cartn_transform.mat_31', '_display_colour.hue', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.32', '_diffrn_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_type.electron_count', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_1', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_12', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_refln.index_k', '_geom_torsion.site_symmetry_4', '_cell.angle_alpha_su', '_diffrn_refln.angle_theta', '_space_group.name_schoenflies', '_exptl_crystal_appearance.hue', '_atom_type_scat.dispersion_real_cu', '_display_colour.red', '_atom_site_aniso.u_12', '_atom_sites_fract_transform.mat_33', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_y', '_diffrn_orient_refln.angle_kappa', '_atom_site.cartn_z', '_diffrn_refln.counts_peak', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_12', '_exptl_crystal_face.index_k', '_atom_site.label_component_5', '_geom_hbond.site_symmetry_h', '_atom_sites_cartn_transform.mat_11', '_cell.angle_gamma', '_geom_torsion.site_symmetry_2', '_cell.angle_gamma_su', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.11', '_cell.length_a_su', '_diffrn_refln.angle_chi', '_geom_contact.atom_site_label_2', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_x', '_diffrn_refln.angle_psi', '_diffrn_refln.angle_phi', '_exptl_crystal_face.diffr_phi', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_33_su', '_reflns.limit_l_min', '_diffrn_reflns.limit_k_min', '_geom_angle.site_symmetry_1', '_diffrn_refln.index_k', '_reflns.limit_h_min', '_diffrn_orient_refln.index_l', '_reflns.limit_h_max', '_cell.length_c', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_0', '_geom_contact.atom_site_label_1', '_cell_measurement_refln.index_k', '_atom_site_aniso.b_23', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a3', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_22', '_cell.length_a', '_atom_site_aniso.u_22_su', '_display_colour.green', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.mat_11', '_diffrn_reflns_transf_matrix.31', '_atom_site.fract_y_su', '_atom_site_aniso.u_13_su', '_atom_site.label_component_4', '_cell.angle_alpha', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_22_su', '_atom_type.display_colour', '_atom_site_aniso.b_33_su', '_atom_site.cartn_y_su', '_diffrn_refln.counts_total', '_atom_sites_cartn_transform.vec_3', '_atom_sites_fract_transform.mat_32', '_refln.index_l', '_diffrn_orient_refln.angle_chi', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.21', '_geom_hbond.atom_site_label_a', '_diffrn_source.target', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.mat_32', '_cell_measurement_refln.index_h', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_bg_2', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_model_site.display_colour', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c1', '_atom_site.cartn_x_su', '_atom_site.fract_z', '_exptl_crystal_face.diffr_chi', '_diffrn_orient_matrix.ub_33', '_diffrn_orient_matrix.ub_21', '_geom_torsion.atom_site_label_2', '_diffrn_orient_matrix.ub_13', '_model_site.symop', '_atom_site_aniso.b_22', '_cell.length_b', '_space_group.name_h-m_ref', '_geom_angle.site_symmetry_3', '_diffrn_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.index_h', '_diffrn_orient_matrix.ub_12', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site_aniso.b_11_su', '_cell.length_c_su', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_11', '_geom_torsion.site_symmetry_1', '_atom_sites_fract_transform.vec_1', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_h_max', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.diffr_kappa', '_exptl_crystal_face.index_l', '_atom_sites_cartn_transform.mat_33', '_atom_site.cartn_z_su', '_atom_site_aniso.u_22', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_x_su', '_atom_type_scat.cromer_mann_b1', '_geom_bond.site_symmetry_1', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.b_23_su', '_geom_torsion.atom_site_label_4', '_diffrn_standard_refln.index_k', '_atom_type_scat.hi_ang_fox_c3', '_atom_type_scat.dispersion_imag_mo', '_cell.length_b_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_reflns_transf_matrix.22', '_geom_hbond.atom_site_label_h', '_reflns.limit_k_max', '_refln.index_h', '_exptl_crystal_face.diffr_psi', '_reflns.limit_l_max', '_atom_site_aniso.u_12_su', '_atom_site_aniso.b_12', '_refln.index_k', '_geom_angle.atom_site_label_1', '_atom_type.atomic_mass', '_diffrn_refln.index_l', '_atom_site_aniso.b_12_su', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.hi_ang_fox_c0']
TEMPL_ATTR1.4.08 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_attr.cif to cached dictionaries
COM_VAL1.4.05 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_enum.cif to cached dictionaries
Loopable cats:['geom_torsion', 'diffrn_standard_refln', 'audit_author', 'diffrn_radiation_wavelength', 'atom_type', 'journal_index', 'space_group_symop', 'publ_contact_author', 'diffrn_reflns_class', 'citation_author', 'valence_param', 'geom_contact', 'citation', 'geom_bond', 'diffrn_orient_refln', 'model_site', 'publ_author', 'space_group_wyckoff', 'diffrn_attenuator', 'publ_body', 'valence_ref', 'space_group_generator', 'chemical_conn_bond', 'reflns_class', 'atom_site_aniso', 'atom_type_scat', 'geom_hbond', 'audit_link', 'display_colour', 'refine_ls_class', 'atom_site', 'diffrn_refln', 'citation_editor', 'exptl_crystal_face', 'reflns_scale', 'audit_contact_author', 'chemical_conn_atom', 'diffrn_scale_group', 'geom_angle', 'refln', 'publ_manuscript_incl_extra', 'cell_measurement_refln', 'reflns_shell']
Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']}
Expansion cat/obj values: {('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su']}
Keys for categories{'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_author': [['_audit_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'space_group_symop': [['_space_group_symop.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'valence_param': [['_valence_param.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation': [['_citation.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'publ_author': [['_publ_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_body': [['_publ_body.label']], 'valence_ref': [['_valence_ref.id']], 'space_group_generator': [['_space_group_generator.key']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_link': [['_audit_link.block_code']], 'display_colour': [['_display_colour.hue']], 'refine_ls_class': [['_refine_ls_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'audit_contact_author': [['_audit_contact_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']]}
CIF_CORE3.0.06 is a DDLm dictionary
Import mode contents applied to following frames
['_reflns.limit_k_min', '_geom_torsion.atom_site_label_3', '_geom_angle.atom_site_label_3', '_cell_measurement_refln.index_l', '_atom_type.radius_bond', '_atom_site.label_component_2', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_31', '_diffrn_orient_refln.index_h', '_diffrn_reflns_transf_matrix.33', '_atom_site.label_component_6', '_atom_type_scat.cromer_mann_a4', '_geom_angle.site_symmetry_2', '_geom_bond.site_symmetry_2', '_atom_site_aniso.u_23', '_diffrn_reflns.limit_h_min', '_atom_sites_fract_transform.mat_21', '_geom_hbond.site_symmetry_d', '_atom_site.fract_x', '_atom_sites_cartn_transform.mat_23', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns_transf_matrix.12', '_atom_site.label', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_c', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.u_23_su', '_cell.angle_beta_su', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_33', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_orient_refln.angle_psi', '_atom_type.atomic_number', '_atom_site_aniso.b_13', '_atom_sites_cartn_transform.mat_31', '_display_colour.hue', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.32', '_diffrn_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_type.electron_count', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_1', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_12', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_refln.index_k', '_geom_torsion.site_symmetry_4', '_cell.angle_alpha_su', '_diffrn_refln.angle_theta', '_space_group.name_schoenflies', '_exptl_crystal_appearance.hue', '_atom_type_scat.dispersion_real_cu', '_display_colour.red', '_atom_site_aniso.u_12', '_atom_sites_fract_transform.mat_33', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_y', '_diffrn_orient_refln.angle_kappa', '_atom_site.cartn_z', '_diffrn_refln.counts_peak', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_12', '_exptl_crystal_face.index_k', '_atom_site.label_component_5', '_geom_hbond.site_symmetry_h', '_atom_sites_cartn_transform.mat_11', '_cell.angle_gamma', '_geom_torsion.site_symmetry_2', '_cell.angle_gamma_su', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.11', '_cell.length_a_su', '_diffrn_refln.angle_chi', '_geom_contact.atom_site_label_2', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_x', '_diffrn_refln.angle_psi', '_diffrn_refln.angle_phi', '_exptl_crystal_face.diffr_phi', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_33_su', '_reflns.limit_l_min', '_diffrn_reflns.limit_k_min', '_geom_angle.site_symmetry_1', '_diffrn_refln.index_k', '_reflns.limit_h_min', '_diffrn_orient_refln.index_l', '_reflns.limit_h_max', '_cell.length_c', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_0', '_geom_contact.atom_site_label_1', '_cell_measurement_refln.index_k', '_atom_site_aniso.b_23', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a3', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_22', '_cell.length_a', '_atom_site_aniso.u_22_su', '_display_colour.green', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.mat_11', '_diffrn_reflns_transf_matrix.31', '_atom_site.fract_y_su', '_atom_site_aniso.u_13_su', '_atom_site.label_component_4', '_cell.angle_alpha', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_22_su', '_atom_type.display_colour', '_atom_site_aniso.b_33_su', '_atom_site.cartn_y_su', '_diffrn_refln.counts_total', '_atom_sites_cartn_transform.vec_3', '_atom_sites_fract_transform.mat_32', '_refln.index_l', '_diffrn_orient_refln.angle_chi', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.21', '_geom_hbond.atom_site_label_a', '_diffrn_source.target', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.mat_32', '_cell_measurement_refln.index_h', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_bg_2', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_model_site.display_colour', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c1', '_atom_site.cartn_x_su', '_atom_site.fract_z', '_exptl_crystal_face.diffr_chi', '_diffrn_orient_matrix.ub_33', '_diffrn_orient_matrix.ub_21', '_geom_torsion.atom_site_label_2', '_diffrn_orient_matrix.ub_13', '_model_site.symop', '_atom_site_aniso.b_22', '_cell.length_b', '_space_group.name_h-m_ref', '_geom_angle.site_symmetry_3', '_diffrn_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.index_h', '_diffrn_orient_matrix.ub_12', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site_aniso.b_11_su', '_cell.length_c_su', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_11', '_geom_torsion.site_symmetry_1', '_atom_sites_fract_transform.vec_1', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_h_max', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.diffr_kappa', '_exptl_crystal_face.index_l', '_atom_sites_cartn_transform.mat_33', '_atom_site.cartn_z_su', '_atom_site_aniso.u_22', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_x_su', '_atom_type_scat.cromer_mann_b1', '_geom_bond.site_symmetry_1', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.b_23_su', '_geom_torsion.atom_site_label_4', '_diffrn_standard_refln.index_k', '_atom_type_scat.hi_ang_fox_c3', '_atom_type_scat.dispersion_imag_mo', '_cell.length_b_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_reflns_transf_matrix.22', '_geom_hbond.atom_site_label_h', '_reflns.limit_k_max', '_refln.index_h', '_exptl_crystal_face.diffr_psi', '_reflns.limit_l_max', '_atom_site_aniso.u_12_su', '_atom_site_aniso.b_12', '_refln.index_k', '_geom_angle.atom_site_label_1', '_atom_type.atomic_mass', '_diffrn_refln.index_l', '_atom_site_aniso.b_12_su', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.hi_ang_fox_c0']
Importing following frames in mode contents
[('_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type.radius_bond', [{'save': 'radius_bond', 'file': 'templ_enum.cif'}]), ('_atom_site.label_component_2', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_31', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.33', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_6', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a4', 'file': 'templ_enum.cif'}]), ('_geom_angle.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_21', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_d', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_23', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_22', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_32', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.12', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label', [{'save': 'atom_site_label', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b3', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.cromer_mann_c', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_c', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.mat_31', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_23', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_kappa', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.13', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_mo', [{'save': 'dispersion_real_mo', 'file': 'templ_enum.cif'}]), ('_display_colour.blue', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_psi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_number', [{'save': 'atomic_number', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_13', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_31', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_display_colour.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_geom_contact.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_omega', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b4', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.32', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_omega', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_d', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type.electron_count', [{'save': 'electron_count', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_1', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_theta', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_12', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.element_symbol', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}, {'save': 'ion_to_element', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.hi_ang_fox_c2', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c2', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_4', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_theta', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_space_group.name_schoenflies', [{'file': 'templ_enum.cif', 'save': 'Schoenflies'}]), ('_exptl_crystal_appearance.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.dispersion_real_cu', [{'save': 'dispersion_real_cu', 'file': 'templ_enum.cif'}]), ('_display_colour.red', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_33', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_13', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_kappa', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_peak', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_12', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_5', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_h', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_11', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.11', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_a_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_chi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a1', 'file': 'templ_enum.cif'}]), ('_atom_site.cartn_x', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_psi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_phi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_phi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_c', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_net', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_2', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_1', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_0', [{'save': 'label_component', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a2', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.cromer_mann_a3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a3', 'file': 'templ_enum.cif'}]), ('_geom_contact.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_22', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_a', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_display_colour.green', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_11', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.31', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_4', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_21', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_type.display_colour', [{'save': 'colour_rgb', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_33_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_total', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_3', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_32', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_chi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_13', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.21', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_a', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_source.target', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_33', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_32', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.23', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_1', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_2', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_a', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_model_site.display_colour', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_refln.angle_phi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c1', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c1', 'file': 'templ_enum.cif'}]), ('_atom_site.cartn_x_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_chi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_33', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_21', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_13', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_model_site.symop', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_cell.length_b', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_space_group.name_h-m_ref', [{'file': 'templ_enum.cif', 'save': 'H_M_ref'}]), ('_geom_angle.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_22', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_2', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_12', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_3', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_cell.length_c_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_11', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_1', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_kappa', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_33', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_23', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b1', 'file': 'templ_enum.cif'}]), ('_geom_bond.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_cu', [{'save': 'dispersion_imag_cu', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_4', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c3', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c3', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.dispersion_imag_mo', [{'save': 'dispersion_imag_mo', 'file': 'templ_enum.cif'}]), ('_cell.length_b_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b2', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.22', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_h', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_psi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_mass', [{'save': 'atomic_mass', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_3', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c0', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c0', 'file': 'templ_enum.cif'}])]
TEMPL_ATTR1.4.08 is a DDLm dictionary
Import mode contents applied to following frames
[]
Importing following frames in mode contents
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_attr.cif to cached dictionaries
COM_VAL1.4.05 is a DDLm dictionary
Import mode contents applied to following frames
[]
Importing following frames in mode contents
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_enum.cif to cached dictionaries
Loopable cats:['geom_torsion', 'diffrn_standard_refln', 'audit_author', 'diffrn_radiation_wavelength', 'atom_type', 'journal_index', 'space_group_symop', 'publ_contact_author', 'diffrn_reflns_class', 'citation_author', 'valence_param', 'geom_contact', 'citation', 'geom_bond', 'diffrn_orient_refln', 'model_site', 'publ_author', 'space_group_wyckoff', 'diffrn_attenuator', 'publ_body', 'valence_ref', 'space_group_generator', 'chemical_conn_bond', 'reflns_class', 'atom_site_aniso', 'atom_type_scat', 'geom_hbond', 'audit_link', 'display_colour', 'refine_ls_class', 'atom_site', 'diffrn_refln', 'citation_editor', 'exptl_crystal_face', 'reflns_scale', 'audit_contact_author', 'chemical_conn_atom', 'diffrn_scale_group', 'geom_angle', 'refln', 'publ_manuscript_incl_extra', 'cell_measurement_refln', 'reflns_shell']
Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']}
Expansion cat/obj values: {('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su']}
ok
testRoundTrip (TestPyCIFRW.DDLmTestCase)
Test that a DDLm file can be read in, written out and read in again ... ok
testTables (TestPyCIFRW.DDLmTestCase)
Test that DDLm tables are properly parsed ... ok
testTables2 (TestPyCIFRW.DDLmTestCase)
Test that a plain table is properly parsed ... ok
testTables3 (TestPyCIFRW.DDLmTestCase)
Test that a nested structure is properly parsed ... ok
testTripleQuote (TestPyCIFRW.DDLmTestCase)
Test that triple quoted values are treated correctly ... ok
testUnNest (TestPyCIFRW.DDLmTestCase)
Test that we can convert a nested save frame STAR2 file to a non-nested file ... /usr/lib/python3.9/unittest/case.py:550: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/cif2goodtest_1.2.cif' mode='w' encoding='UTF-8'>
method()
ResourceWarning: Enable tracemalloc to get the object allocation traceback
ok
testgood (TestPyCIFRW.DDLmTestCase)
Read in 1.2 conformant file: should succeed ... ok
testold (TestPyCIFRW.DDLmTestCase)
Read in 1.2 nonconformant file; should fail ... ok
testListConversion (TestPyCIFRW.DDLmValueTestCase) ... ok
testMatrixConversion (TestPyCIFRW.DDLmValueTestCase) ... ok
testSimpleListConversion (TestPyCIFRW.DDLmValueTestCase) ... ok
testSingleConversion (TestPyCIFRW.DDLmValueTestCase) ... ok
testTypeInterpretation (TestPyCIFRW.DDLmValueTestCase)
Test that we decode DDLm type.contents correctly ... ok
testValuesReturned (TestPyCIFRW.DDLmValueTestCase)
Test that values are returned transparently converted when a dictionary is supplied ... ok
testCalcOldAlias (TestPyCIFRW.DicEvalTestCase)
Test that a calculation is performed for an old dataname ... Keys for categories{'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_author': [['_audit_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'space_group_symop': [['_space_group_symop.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'valence_param': [['_valence_param.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation': [['_citation.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'publ_author': [['_publ_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_body': [['_publ_body.label']], 'valence_ref': [['_valence_ref.id']], 'space_group_generator': [['_space_group_generator.key']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_link': [['_audit_link.block_code']], 'display_colour': [['_display_colour.hue']], 'refine_ls_class': [['_refine_ls_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'audit_contact_author': [['_audit_contact_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']]}
Writing Test, <CifFile.StarFile.StarBlock object at 0xf463c6d0>
WARNING: following blocks not output: ['savelevel1', 'savelevel2']
The comma is ok if, the quotes
are ok
Writing Test, <CifFile.StarFile.StarBlock object at 0xf4632be0>
All blocks output.
Result: [['i', 4.2], ['j', 1.5], ['lmnop', -4.5]]
['Real', 'Real', 'Real']
['Real', ['Integer', 'Real'], 'Real']
CIF_CORE3.0.06 is a DDLm dictionary
Import mode All applied to following frames
['_reflns.limit_k_min', '_geom_torsion.atom_site_label_3', '_geom_angle.atom_site_label_3', '_cell_measurement_refln.index_l', '_atom_type.radius_bond', '_atom_site.label_component_2', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_31', '_diffrn_orient_refln.index_h', '_diffrn_reflns_transf_matrix.33', '_atom_site.label_component_6', '_atom_type_scat.cromer_mann_a4', '_geom_angle.site_symmetry_2', '_geom_bond.site_symmetry_2', '_atom_site_aniso.u_23', '_diffrn_reflns.limit_h_min', '_atom_sites_fract_transform.mat_21', '_geom_hbond.site_symmetry_d', '_atom_site.fract_x', '_atom_sites_cartn_transform.mat_23', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns_transf_matrix.12', '_atom_site.label', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_c', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.u_23_su', '_cell.angle_beta_su', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_33', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_orient_refln.angle_psi', '_atom_type.atomic_number', '_atom_site_aniso.b_13', '_atom_sites_cartn_transform.mat_31', '_display_colour.hue', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.32', '_diffrn_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_type.electron_count', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_1', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_12', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_refln.index_k', '_geom_torsion.site_symmetry_4', '_cell.angle_alpha_su', '_diffrn_refln.angle_theta', '_space_group.name_schoenflies', '_exptl_crystal_appearance.hue', '_atom_type_scat.dispersion_real_cu', '_display_colour.red', '_atom_site_aniso.u_12', '_atom_sites_fract_transform.mat_33', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_y', '_diffrn_orient_refln.angle_kappa', '_atom_site.cartn_z', '_diffrn_refln.counts_peak', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_12', '_exptl_crystal_face.index_k', '_atom_site.label_component_5', '_geom_hbond.site_symmetry_h', '_atom_sites_cartn_transform.mat_11', '_cell.angle_gamma', '_geom_torsion.site_symmetry_2', '_cell.angle_gamma_su', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.11', '_cell.length_a_su', '_diffrn_refln.angle_chi', '_geom_contact.atom_site_label_2', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_x', '_diffrn_refln.angle_psi', '_diffrn_refln.angle_phi', '_exptl_crystal_face.diffr_phi', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_33_su', '_reflns.limit_l_min', '_diffrn_reflns.limit_k_min', '_geom_angle.site_symmetry_1', '_diffrn_refln.index_k', '_reflns.limit_h_min', '_diffrn_orient_refln.index_l', '_reflns.limit_h_max', '_cell.length_c', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_0', '_geom_contact.atom_site_label_1', '_cell_measurement_refln.index_k', '_atom_site_aniso.b_23', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a3', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_22', '_cell.length_a', '_atom_site_aniso.u_22_su', '_display_colour.green', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.mat_11', '_diffrn_reflns_transf_matrix.31', '_atom_site.fract_y_su', '_atom_site_aniso.u_13_su', '_atom_site.label_component_4', '_cell.angle_alpha', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_22_su', '_atom_type.display_colour', '_atom_site_aniso.b_33_su', '_atom_site.cartn_y_su', '_diffrn_refln.counts_total', '_atom_sites_cartn_transform.vec_3', '_atom_sites_fract_transform.mat_32', '_refln.index_l', '_diffrn_orient_refln.angle_chi', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.21', '_geom_hbond.atom_site_label_a', '_diffrn_source.target', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.mat_32', '_cell_measurement_refln.index_h', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_bg_2', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_model_site.display_colour', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c1', '_atom_site.cartn_x_su', '_atom_site.fract_z', '_exptl_crystal_face.diffr_chi', '_diffrn_orient_matrix.ub_33', '_diffrn_orient_matrix.ub_21', '_geom_torsion.atom_site_label_2', '_diffrn_orient_matrix.ub_13', '_model_site.symop', '_atom_site_aniso.b_22', '_cell.length_b', '_space_group.name_h-m_ref', '_geom_angle.site_symmetry_3', '_diffrn_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.index_h', '_diffrn_orient_matrix.ub_12', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site_aniso.b_11_su', '_cell.length_c_su', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_11', '_geom_torsion.site_symmetry_1', '_atom_sites_fract_transform.vec_1', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_h_max', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.diffr_kappa', '_exptl_crystal_face.index_l', '_atom_sites_cartn_transform.mat_33', '_atom_site.cartn_z_su', '_atom_site_aniso.u_22', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_x_su', '_atom_type_scat.cromer_mann_b1', '_geom_bond.site_symmetry_1', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.b_23_su', '_geom_torsion.atom_site_label_4', '_diffrn_standard_refln.index_k', '_atom_type_scat.hi_ang_fox_c3', '_atom_type_scat.dispersion_imag_mo', '_cell.length_b_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_reflns_transf_matrix.22', '_geom_hbond.atom_site_label_h', '_reflns.limit_k_max', '_refln.index_h', '_exptl_crystal_face.diffr_psi', '_reflns.limit_l_max', '_atom_site_aniso.u_12_su', '_atom_site_aniso.b_12', '_refln.index_k', '_geom_angle.atom_site_label_1', '_atom_type.atomic_mass', '_diffrn_refln.index_l', '_atom_site_aniso.b_12_su', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.hi_ang_fox_c0']
TEMPL_ATTR1.4.08 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_attr.cif to cached dictionaries
COM_VAL1.4.05 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_enum.cif to cached dictionaries
Loopable cats:['geom_torsion', 'diffrn_standard_refln', 'audit_author', 'diffrn_radiation_wavelength', 'atom_type', 'journal_index', 'space_group_symop', 'publ_contact_author', 'diffrn_reflns_class', 'citation_author', 'valence_param', 'geom_contact', 'citation', 'geom_bond', 'diffrn_orient_refln', 'model_site', 'publ_author', 'space_group_wyckoff', 'diffrn_attenuator', 'publ_body', 'valence_ref', 'space_group_generator', 'chemical_conn_bond', 'reflns_class', 'atom_site_aniso', 'atom_type_scat', 'geom_hbond', 'audit_link', 'display_colour', 'refine_ls_class', 'atom_site', 'diffrn_refln', 'citation_editor', 'exptl_crystal_face', 'reflns_scale', 'audit_contact_author', 'chemical_conn_atom', 'diffrn_scale_group', 'geom_angle', 'refln', 'publ_manuscript_incl_extra', 'cell_measurement_refln', 'reflns_shell']
Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']}
Expansion cat/obj values: {('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su']}
Keys for categories{'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_author': [['_audit_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'space_group_symop': [['_space_group_symop.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'valence_param': [['_valence_param.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation': [['_citation.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'publ_author': [['_publ_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_body': [['_publ_body.label']], 'valence_ref': [['_valence_ref.id']], 'space_group_generator': [['_space_group_generator.key']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_link': [['_audit_link.block_code']], 'display_colour': [['_display_colour.hue']], 'refine_ls_class': [['_refine_ls_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'audit_contact_author': [['_audit_contact_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']]}
Doing full dictionary initialisation
Target id: geom_torsion
Syntax error at position 1410, line 587 token =, value =
Surrounding text: .atom_site_label_1 = m1.label
.atom_site_label_2 *= m2.label
.atom_site_label_3 = m3.label
Syntax error in method for geom_torsion; leaving as is
("<class 'SyntaxError'>", 'SyntaxError()')
File "/<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel
meth_ast = parser.parse(drel_expr+"\n",lexer=lexer)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse
return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack
tok = call_errorfunc(self.errorfunc, errtoken, self)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc
r = errorfunc(token)
File "/<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error
raise SyntaxError
None
Target id: _cell.orthogonal_matrix
Found explicit loop category alias: c for cell
Target id: _cell.reciprocal_length_b
Target id: _display_colour.rgb
Found explicit loop category alias: c for display_colour
Target id: _cell.vector_a
Target id: _geom_hbond.distance_ha
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _cell.reciprocal_vector_c
Found explicit loop category alias: c for cell
Target id: _space_group_symop.r
Target id: _refln.b_calc
Target id: _geom_hbond.angle_dha
Found explicit loop category alias: a for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _atom_sites_fract_transform.matrix
Found explicit loop category alias: a for atom_sites_fract_transform
Target id: _atom_site.type_symbol
Target id: atom_type
WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods)
typelist = list()
__pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_1', '_atom_site.restraints', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_23_su', '_atom_site.B_iso_or_equiv', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.label_component_2', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site.label_component_4', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_y', '_atom_site.Cartn_z_su', '_atom_site.type_symbol', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.label', '_atom_site.label_component_5', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.fract_xyz', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11_su', '_atom_site.description', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.occupancy_su', '_atom_site.disorder_assembly', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11', '_atom_site.constraints', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_22_su', '_atom_site.site_symmetry_order', '_atom_site.attached_hydrogens', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.occupancy', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_atom_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile)
if type not in typelist:
typelist = drel_runtime.aug_append(typelist,type)
for type in copy(typelist):
__dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]})
__dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']})
Target id: _space_group_symop.seitz_matrix
Target id: _atom_sites_cartn_transform.mat_23
Target id: _atom_type.radius_contact
Target id: _diffrn_orient_matrix.ubij
Found explicit loop category alias: o for diffrn_orient_matrix
Target id: _diffrn_orient_refln.hkl
Found explicit loop category alias: a for diffrn_orient_refln
Target id: _cell.vector_c
Target id: _cell.convert_uiso_to_uij
Found explicit loop category alias: c for cell
Target id: _geom_hbond.distance_da
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refln.hkl
Found explicit loop category alias: r for refln
Target id: _diffrn_reflns_transf_matrix.tij
Found explicit loop category alias: t for diffrn_reflns_transf_matrix
Target id: _diffrn_reflns.limit_max
Found explicit loop category alias: t for diffrn_reflns
Target id: _atom_sites_cartn_transform.mat_31
Target id: _refln.d_spacing
Target id: _refln.intensity_calc
Target id: _cell.reciprocal_angle_alpha
Found explicit loop category alias: c for cell
Target id: _refln.b_meas
Target id: _cell.vector_b
Target id: geom_contact
WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods)
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr'])
rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for __pi2 in __loop_range2:
if ciffile["_model_site.symop"][__pi2]!='1_555':
continue
radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2])
radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2])
label = ciffile["_model_site.label"][__pi2]
__pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_space_group_symop.id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range3 = range(len(ciffile[__pycitems[0]]))
for ns in __loop_range3:
axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns])
for i in range(drel_runtime.drel_dot(-1,2),2+1,1):
for j in range(drel_runtime.drel_dot(-1,2),2+1,1):
for k in range(drel_runtime.drel_dot(-1,2),2+1,1):
tran = list( StarList([i,j,k]))
bxyz = drel_runtime.drel_add(axyz,tran)
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz)
d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1]))
if d<radb or d>radc:
continue
__dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]})
__dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]})
__dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]})
__dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]})
__dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]})
Target id: _atom_type_scat.cromer_mann_coeffs
Found explicit loop category alias: t for atom_type_scat
Target id: _atom_sites_fract_transform.vector
Found explicit loop category alias: t for atom_sites_fract_transform
Target id: _exptl_crystal.colour
Target id: geom_bond
WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods)
dmin = ciffile['_geom.bond_distance_min']
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for i in __loop_range1:
rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for j in __loop_range2:
if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]:
continue
d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j]))
if d<dmin or d>(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])):
continue
__dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]})
__dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]})
__dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]})
__dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]})
__dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]})
Target id: _atom_type.key
Target id: model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Found category used as item tag: subscribing
Set sub_subject to atom_type
WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods)
atomlist = list()
__pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_1', '_atom_site.restraints', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_23_su', '_atom_site.B_iso_or_equiv', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.label_component_2', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site.label_component_4', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_y', '_atom_site.Cartn_z_su', '_atom_site.type_symbol', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.label', '_atom_site.label_component_5', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.fract_xyz', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11_su', '_atom_site.description', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.occupancy_su', '_atom_site.disorder_assembly', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11', '_atom_site.constraints', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_22_su', '_atom_site.site_symmetry_order', '_atom_site.attached_hydrogens', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.occupancy', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_atom_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
axyz = ciffile["_atom_site.fract_xyz"][__pi1]
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz)
radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond')
radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact')
ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"])
atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0]))
molelist = list()
dmin = ciffile['_geom.bond_distance_min']
m = 0
n = 0
for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist):
if m1!=0:
continue
m = drel_runtime.aug_add(m,1)
n = drel_runtime.aug_add(n,1)
molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m]))
atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m]))
while True:
connect = "no"
for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist):
if m2!=m:
continue
for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist):
dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_space_group_symop.id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for ns in __loop_range2:
axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns])
bxyz,tran = Closest( axyz,a2,ciffile)
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz)
d = numpy.linalg.norm( numpy.subtract(cxyz,c2))
if d>dmin and d<dmax:
ls = list( [ls3[0],Symop( drel_runtime.drel_add(ns,1),tran,ciffile)])
if ls not in drel_runtime.drel_strip( molelist,0):
n = drel_runtime.aug_add(n,1)
molelist = drel_runtime.aug_append(molelist,StarList([ls,bxyz,cxyz,rb3,rc3,n,m]))
atomlist = drel_runtime.aug_remove(atomlist,StarList([ls3,a3,c3,rb3,rc3,m]))
connect = "yes"
if connect=="no":
break
for ls,ax,cx,rb,rc,n,m in copy(molelist):
__dreltarget.update({'_model_site.label':__dreltarget.get('_model_site.label',[])+[ls[0]]})
__dreltarget.update({'_model_site.symop':__dreltarget.get('_model_site.symop',[])+[ls[1]]})
__dreltarget.update({'_model_site.fract_xyz':__dreltarget.get('_model_site.fract_xyz',[])+[ax]})
__dreltarget.update({'_model_site.Cartn_xyz':__dreltarget.get('_model_site.Cartn_xyz',[])+[cx]})
__dreltarget.update({'_model_site.radius_bond':__dreltarget.get('_model_site.radius_bond',[])+[rb]})
__dreltarget.update({'_model_site.radius_contact':__dreltarget.get('_model_site.radius_contact',[])+[rc]})
__dreltarget.update({'_model_site.index':__dreltarget.get('_model_site.index',[])+[n]})
__dreltarget.update({'_model_site.mole_index':__dreltarget.get('_model_site.mole_index',[])+[m]})
Target id: _atom_type.number_in_cell
Found explicit loop category alias: t for atom_type
Target id: _cell.reciprocal_length_a
Target id: _atom_type_scat.hi_ang_fox_coeffs
Found explicit loop category alias: t for atom_type_scat
Target id: _cell.reciprocal_angle_gamma
Found explicit loop category alias: c for cell
Target id: _atom_sites_cartn_transform.mat_12
Target id: _atom_sites_cartn_transform.matrix
Target id: _atom_sites_cartn_transform.mat_11
Target id: _refine_ls.r_factor_all
Target id: _atom_site_aniso.matrix_b
Found explicit loop category alias: a for atom_site_aniso
Target id: _space_group.crystal_system
Target id: _atom_type_scat.dispersion_real
Found explicit loop category alias: q for atom_type_scat
Target id: _geom_hbond.distance_dh
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _model_site.adp_matrix_beta
Found explicit loop category alias: m for model_site
Set sub_subject to atom_site
Set sub_subject to space_group_symop
Target id: _refine_ls.f_calc_precision
Target id: _model_site.type_symbol
Target id: _cell.reciprocal_vector_b
Found explicit loop category alias: c for cell
Target id: _refln.f_calc
Target id: _cell.reciprocal_vector_a
Found explicit loop category alias: c for cell
Target id: _atom_site_aniso.type_symbol
Target id: _diffrn_reflns.limit_min
Found explicit loop category alias: t for diffrn_reflns
Target id: _geom_angle.value
Found explicit loop category alias: a for geom_angle
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _model_site.cartn_xyz
Found explicit loop category alias: m for model_site
Target id: _atom_sites_cartn_transform.mat_21
Target id: _space_group_symop.t
Target id: _reflns.limit_min
Found explicit loop category alias: t for reflns
Target id: _cell.reciprocal_angle_beta
Found explicit loop category alias: c for cell
Target id: _refln.f_meas_su
Target id: _model_site.adp_eigen_system
Target id: _model_site.radius_bond
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Target id: _atom_site.fract_xyz
Found explicit loop category alias: a for atom_site
Target id: _refln.f_squared_calc
Target id: _cell_measurement_refln.hkl
Found explicit loop category alias: c for cell_measurement_refln
Target id: _atom_sites_cartn_transform.mat_13
Target id: _refine_diff.density_rms
Target id: _refln.f_meas
Target id: _atom_sites_cartn_transform.mat_32
Target id: _exptl_crystal_face.hkl
Found explicit loop category alias: f for exptl_crystal_face
Target id: _cell.reciprocal_metric_tensor
Found explicit loop category alias: c for cell
Target id: _atom_site_aniso.matrix_u
Found explicit loop category alias: a for atom_site_aniso
Target id: _space_group.multiplicity
Target id: _cell.atomic_mass
Target id: _refln.f_complex
Found explicit loop category alias: r for refln
Found category used as item tag: subscribing
Set sub_subject to atom_type_scat
Target id: _cell.reciprocal_orthogonal_matrix
Target id: _refln.a_meas
Target id: _refln.a_calc
Target id: _space_group_symop.id
Target id: _reflns_shell.d_res_limits
Found explicit loop category alias: s for reflns_shell
Target id: _atom_sites_cartn_transform.mat_22
Target id: _atom_type_scat.dispersion_imag
Found explicit loop category alias: q for atom_type_scat
Target id: _model_site.radius_contact
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Target id: _cell.reciprocal_length_c
Target id: _exptl_crystal.density_diffrn
Target id: _atom_site.cartn_xyz
Found explicit loop category alias: a for atom_site
Target id: _geom_contact.distance
Found explicit loop category alias: c for geom_contact
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refine_diff.density_min
Target id: _refln.form_factor_table
Found explicit loop category alias: r for refln
Target id: _refln.f_squared_meas
Target id: _atom_sites_cartn_transform.mat_33
Target id: _cell.convert_uij_to_betaij
Found explicit loop category alias: c for cell
Target id: _diffrn_refln.hkl
Found explicit loop category alias: a for diffrn_refln
Target id: geom_angle
WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods)
dmin = ciffile['_geom.bond_distance_min']
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for i in __loop_range1:
rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for j in __loop_range2:
if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]:
continue
v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i])
d1 = numpy.linalg.norm( v1)
if d1<dmin or d1>(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])):
continue
rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range3 = range(len(ciffile[__pycitems[0]]))
__loop_range3 = [a for a in __loop_range3 if a > j]
for k in __loop_range3:
if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]:
continue
v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i])
d2 = numpy.linalg.norm( v2)
if d2<dmin or d2>(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])):
continue
angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2)))))
__dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]})
__dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]})
__dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]})
__dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]})
__dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]})
__dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]})
__dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]})
__dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]})
Target id: _refln.sin_theta_over_lambda
Found explicit loop category alias: r for refln
Target id: _atom_type_scat.dispersion
Found explicit loop category alias: s for atom_type_scat
Target id: _cell.metric_tensor
Found explicit loop category alias: c for cell
Target id: _atom_sites_cartn_transform.vector
Target id: _model_site.fract_xyz
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refln.f_squared_meas_su
Target id: _reflns.limit_max
Found explicit loop category alias: t for reflns
Target id: _geom_bond.distance
Found explicit loop category alias: b for geom_bond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _atom_site.site_symmetry_multiplicity
Found explicit loop category alias: a for atom_site
Target id: _refine_diff.density_max
Target id: _exptl_crystal.f_000
Target id: _space_group_symop.rt
Target id: _refln.phase_calc
Target id: _diffrn_standard_refln.hkl
Found explicit loop category alias: d for diffrn_standard_refln
Target id: _atom_site.tensor_beta
Found explicit loop category alias: a for atom_site
Target id: _cell.volume
Found explicit loop category alias: c for cell
Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"]
Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }']
Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"]
Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }']
Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"]
Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }']
Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"]
WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods)
def AtomType (s,ciffile):
m = len( s)
n = 1
if m>1 and s[1] not in '0123456789':
n = 2
if m>2 and s[2] in '+-':
n = 3
if m>3 and s[3] in '+-':
n = 4
AtomType = s[0:n]
return AtomType
WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods)
def Closest (v,w,ciffile):
d = numpy.subtract(v,w)
t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d))
Closest = list( [drel_runtime.drel_add(v,t),t])
return Closest
WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods)
def Symop (n,t,ciffile):
d = drel_runtime.drel_add(t,5)
Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2]))
return Symop
Set sub_subject to space_group_symop
WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods)
def SymEquiv (c,x,ciffile):
s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop')
SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile))
return SymEquiv
WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods)
def SymKey (s,ciffile):
if s=='.':
n = 1
else:
n = int( s[0])
SymKey = n
return SymKey
WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods)
def SeitzFromJones (j,ciffile):
joneschrs = "123456xyz/,+- "
s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64')
axis = 0
sign = 1
inum = 0
for i in range(0,numpy.subtract(len( j),1)+1,1):
c = j[i]
if c not in joneschrs:
print( 'illegal char in symmetry xyz')
if c==' ':
continue
if c==',':
axis = drel_runtime.aug_add(axis,1)
inum = 0
sign = 1
elif c=='+':
sign = drel_runtime.drel_dot(+1,1)
elif c=='-':
sign = drel_runtime.drel_dot(-1,1)
elif c=='x':
s[axis,0] = sign
elif c=='y':
s[axis,1] = sign
elif c=='z':
s[axis,2] = sign
else:
if inum==0:
m = int( c)
if inum==1 and c!='/':
print( 'illegal num in symmetry xyz')
if inum==2:
n = int( c)
if n==5:
print( 'illegal translation in symmetry xyz')
s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1]
sign = 1
inum = drel_runtime.aug_add(inum,1)
SeitzFromJones = s
return SeitzFromJones
WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods)
def SymLat (s,ciffile):
if s[0]==' ':
v = StarList([5,5,5])
else:
v = StarList([int( s[2]),int( s[3]),int( s[4])])
SymLat = numpy.subtract(v,5)
return SymLat
_cell.volume: is_value False provide_value False value '635.3'
CalcOldAlias target is '635.3'
All recursive calls will set allow_defaults to False
Recursion watch: call stack: ['_cell_volume']
Aliases for _cell_volume: [('_cell.volume', ['_cell.volume', '_cell_volume'])]
Executing function for _cell.volume:
Recursion watch: call stack: ['_cell_volume', '_cell.vector_a']
Aliases for _cell.vector_a: []
Executing function for _cell.vector_a:
Recursion watch: call stack: ['_cell_volume', '_cell.vector_a', '_cell.orthogonal_matrix']
Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])]
Executing function for _cell.orthogonal_matrix:
_cell.length_a: is_value False provide_value True value '11.520(12)'
_cell.angle_beta: is_value False provide_value True value '90.8331(5)'
Multiply 11.52 and 0.9998942911478927
Recursion watch: call stack: ['_cell_volume', '_cell.vector_a', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma']
Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])]
Executing function for _cell.reciprocal_angle_gamma:
_cell.angle_alpha: is_value False provide_value True value '90.00000'
_cell.angle_beta: is_value False provide_value True value '90.8331(5)'
Multiply 6.123233995736766e-17 and -0.014539825647274367
_cell.angle_gamma: is_value False provide_value True value '90.00000'
_cell.angle_alpha: is_value False provide_value True value '90.00000'
_cell.angle_beta: is_value False provide_value True value '90.8331(5)'
Multiply 1.0 and 0.9998942911478927
Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001
Multiply 11.518782234023725 and 1.0
_cell.length_a: is_value False provide_value True value '11.520(12)'
Multiply -1 and 11.52
_cell.angle_beta: is_value False provide_value True value '90.8331(5)'
Multiply -11.52 and 0.9998942911478927
_cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001
Multiply -11.518782234023725 and -1.6081226496766364e-16
_cell.length_b: is_value False provide_value True value '11.210(11)'
_cell.angle_alpha: is_value False provide_value True value '90.00000'
Multiply 11.21 and 1.0
_cell.length_a: is_value False provide_value True value '11.520(12)'
_cell.angle_beta: is_value False provide_value True value '90.8331(5)'
Multiply 11.52 and -0.014539825647274367
_cell.length_b: is_value False provide_value True value '11.210(11)'
_cell.angle_alpha: is_value False provide_value True value '90.00000'
Multiply 11.21 and 6.123233995736766e-17
_cell.length_c: is_value False provide_value True value '4.920(5)'
<string>:8: PendingDeprecationWarning: the matrix subclass is not the recommended way to represent matrices or deal with linear algebra (see https://docs.scipy.org/doc/numpy/user/numpy-for-matlab-users.html). Please adjust your code to use regular ndarray.
/<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/drel_runtime.py:74: PendingDeprecationWarning: the matrix subclass is not the recommended way to represent matrices or deal with linear algebra (see https://docs.scipy.org/doc/numpy/user/numpy-for-matlab-users.html). Please adjust your code to use regular ndarray.
return numpy.matrix(input_arg),True
/usr/lib/python3/dist-packages/numpy/matrixlib/defmatrix.py:69: PendingDeprecationWarning: the matrix subclass is not the recommended way to represent matrices or deal with linear algebra (see https://docs.scipy.org/doc/numpy/user/numpy-for-matlab-users.html). Please adjust your code to use regular ndarray.
return matrix(data, dtype=dtype, copy=False)
ok
testCategoryMethod (TestPyCIFRW.DicEvalTestCase)
Test that a category method calculates and updates ... Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[1., 0., 0.]])
Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01])
Recursion watch: call stack: ['_cell_volume', '_cell.vector_b']
Aliases for _cell.vector_b: []
Executing function for _cell.vector_b:
_cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 1., 0.]])
Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16])
Recursion watch: call stack: ['_cell_volume', '_cell.vector_c']
Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])]
Executing function for _cell.vector_c:
_cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]])
Set _cell.vector_c to derived value array([0. , 0. , 4.92])
Multiply array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) and array([55.1532, 0. , 0. ])
Set _cell_volume to derived value 635.2977003095574
CIF_CORE3.0.06 is a DDLm dictionary
Import mode All applied to following frames
['_reflns.limit_k_min', '_geom_torsion.atom_site_label_3', '_geom_angle.atom_site_label_3', '_cell_measurement_refln.index_l', '_atom_type.radius_bond', '_atom_site.label_component_2', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_31', '_diffrn_orient_refln.index_h', '_diffrn_reflns_transf_matrix.33', '_atom_site.label_component_6', '_atom_type_scat.cromer_mann_a4', '_geom_angle.site_symmetry_2', '_geom_bond.site_symmetry_2', '_atom_site_aniso.u_23', '_diffrn_reflns.limit_h_min', '_atom_sites_fract_transform.mat_21', '_geom_hbond.site_symmetry_d', '_atom_site.fract_x', '_atom_sites_cartn_transform.mat_23', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns_transf_matrix.12', '_atom_site.label', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_c', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.u_23_su', '_cell.angle_beta_su', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_33', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_orient_refln.angle_psi', '_atom_type.atomic_number', '_atom_site_aniso.b_13', '_atom_sites_cartn_transform.mat_31', '_display_colour.hue', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.32', '_diffrn_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_type.electron_count', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_1', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_12', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_refln.index_k', '_geom_torsion.site_symmetry_4', '_cell.angle_alpha_su', '_diffrn_refln.angle_theta', '_space_group.name_schoenflies', '_exptl_crystal_appearance.hue', '_atom_type_scat.dispersion_real_cu', '_display_colour.red', '_atom_site_aniso.u_12', '_atom_sites_fract_transform.mat_33', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_y', '_diffrn_orient_refln.angle_kappa', '_atom_site.cartn_z', '_diffrn_refln.counts_peak', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_12', '_exptl_crystal_face.index_k', '_atom_site.label_component_5', '_geom_hbond.site_symmetry_h', '_atom_sites_cartn_transform.mat_11', '_cell.angle_gamma', '_geom_torsion.site_symmetry_2', '_cell.angle_gamma_su', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.11', '_cell.length_a_su', '_diffrn_refln.angle_chi', '_geom_contact.atom_site_label_2', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_x', '_diffrn_refln.angle_psi', '_diffrn_refln.angle_phi', '_exptl_crystal_face.diffr_phi', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_33_su', '_reflns.limit_l_min', '_diffrn_reflns.limit_k_min', '_geom_angle.site_symmetry_1', '_diffrn_refln.index_k', '_reflns.limit_h_min', '_diffrn_orient_refln.index_l', '_reflns.limit_h_max', '_cell.length_c', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_0', '_geom_contact.atom_site_label_1', '_cell_measurement_refln.index_k', '_atom_site_aniso.b_23', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a3', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_22', '_cell.length_a', '_atom_site_aniso.u_22_su', '_display_colour.green', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.mat_11', '_diffrn_reflns_transf_matrix.31', '_atom_site.fract_y_su', '_atom_site_aniso.u_13_su', '_atom_site.label_component_4', '_cell.angle_alpha', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_22_su', '_atom_type.display_colour', '_atom_site_aniso.b_33_su', '_atom_site.cartn_y_su', '_diffrn_refln.counts_total', '_atom_sites_cartn_transform.vec_3', '_atom_sites_fract_transform.mat_32', '_refln.index_l', '_diffrn_orient_refln.angle_chi', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.21', '_geom_hbond.atom_site_label_a', '_diffrn_source.target', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.mat_32', '_cell_measurement_refln.index_h', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_bg_2', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_model_site.display_colour', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c1', '_atom_site.cartn_x_su', '_atom_site.fract_z', '_exptl_crystal_face.diffr_chi', '_diffrn_orient_matrix.ub_33', '_diffrn_orient_matrix.ub_21', '_geom_torsion.atom_site_label_2', '_diffrn_orient_matrix.ub_13', '_model_site.symop', '_atom_site_aniso.b_22', '_cell.length_b', '_space_group.name_h-m_ref', '_geom_angle.site_symmetry_3', '_diffrn_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.index_h', '_diffrn_orient_matrix.ub_12', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site_aniso.b_11_su', '_cell.length_c_su', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_11', '_geom_torsion.site_symmetry_1', '_atom_sites_fract_transform.vec_1', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_h_max', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.diffr_kappa', '_exptl_crystal_face.index_l', '_atom_sites_cartn_transform.mat_33', '_atom_site.cartn_z_su', '_atom_site_aniso.u_22', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_x_su', '_atom_type_scat.cromer_mann_b1', '_geom_bond.site_symmetry_1', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.b_23_su', '_geom_torsion.atom_site_label_4', '_diffrn_standard_refln.index_k', '_atom_type_scat.hi_ang_fox_c3', '_atom_type_scat.dispersion_imag_mo', '_cell.length_b_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_reflns_transf_matrix.22', '_geom_hbond.atom_site_label_h', '_reflns.limit_k_max', '_refln.index_h', '_exptl_crystal_face.diffr_psi', '_reflns.limit_l_max', '_atom_site_aniso.u_12_su', '_atom_site_aniso.b_12', '_refln.index_k', '_geom_angle.atom_site_label_1', '_atom_type.atomic_mass', '_diffrn_refln.index_l', '_atom_site_aniso.b_12_su', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.hi_ang_fox_c0']
TEMPL_ATTR1.4.08 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_attr.cif to cached dictionaries
COM_VAL1.4.05 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_enum.cif to cached dictionaries
Loopable cats:['geom_torsion', 'diffrn_standard_refln', 'audit_author', 'diffrn_radiation_wavelength', 'atom_type', 'journal_index', 'space_group_symop', 'publ_contact_author', 'diffrn_reflns_class', 'citation_author', 'valence_param', 'geom_contact', 'citation', 'geom_bond', 'diffrn_orient_refln', 'model_site', 'publ_author', 'space_group_wyckoff', 'diffrn_attenuator', 'publ_body', 'valence_ref', 'space_group_generator', 'chemical_conn_bond', 'reflns_class', 'atom_site_aniso', 'atom_type_scat', 'geom_hbond', 'audit_link', 'display_colour', 'refine_ls_class', 'atom_site', 'diffrn_refln', 'citation_editor', 'exptl_crystal_face', 'reflns_scale', 'audit_contact_author', 'chemical_conn_atom', 'diffrn_scale_group', 'geom_angle', 'refln', 'publ_manuscript_incl_extra', 'cell_measurement_refln', 'reflns_shell']
Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']}
Expansion cat/obj values: {('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su']}
Keys for categories{'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_author': [['_audit_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'space_group_symop': [['_space_group_symop.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'valence_param': [['_valence_param.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation': [['_citation.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'publ_author': [['_publ_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_body': [['_publ_body.label']], 'valence_ref': [['_valence_ref.id']], 'space_group_generator': [['_space_group_generator.key']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_link': [['_audit_link.block_code']], 'display_colour': [['_display_colour.hue']], 'refine_ls_class': [['_refine_ls_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'audit_contact_author': [['_audit_contact_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']]}
Doing full dictionary initialisation
Target id: geom_torsion
Syntax error at position 1410, line 6641 token =, value =
Surrounding text: .atom_site_label_1 = m1.label
.atom_site_label_2 *= m2.label
.atom_site_label_3 = m3.label
Syntax error in method for geom_torsion; leaving as is
("<class 'SyntaxError'>", 'SyntaxError()')
File "/<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel
meth_ast = parser.parse(drel_expr+"\n",lexer=lexer)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse
return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack
tok = call_errorfunc(self.errorfunc, errtoken, self)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc
r = errorfunc(token)
File "/<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error
raise SyntaxError
None
Target id: _cell.orthogonal_matrix
Found explicit loop category alias: c for cell
Target id: _cell.reciprocal_length_b
Target id: _display_colour.rgb
Found explicit loop category alias: c for display_colour
Target id: _cell.vector_a
Target id: _geom_hbond.distance_ha
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _cell.reciprocal_vector_c
Found explicit loop category alias: c for cell
Target id: _space_group_symop.r
Target id: _refln.b_calc
Target id: _geom_hbond.angle_dha
Found explicit loop category alias: a for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _atom_sites_fract_transform.matrix
Found explicit loop category alias: a for atom_sites_fract_transform
Target id: _atom_site.type_symbol
Target id: atom_type
WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods)
typelist = list()
__pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_1', '_atom_site.restraints', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_23_su', '_atom_site.B_iso_or_equiv', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.label_component_2', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site.label_component_4', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_y', '_atom_site.Cartn_z_su', '_atom_site.type_symbol', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.label', '_atom_site.label_component_5', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.fract_xyz', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11_su', '_atom_site.description', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.occupancy_su', '_atom_site.disorder_assembly', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11', '_atom_site.constraints', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_22_su', '_atom_site.site_symmetry_order', '_atom_site.attached_hydrogens', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.occupancy', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_atom_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile)
if type not in typelist:
typelist = drel_runtime.aug_append(typelist,type)
for type in copy(typelist):
__dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]})
__dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']})
Target id: _space_group_symop.seitz_matrix
Target id: _atom_sites_cartn_transform.mat_23
Target id: _atom_type.radius_contact
Target id: _diffrn_orient_matrix.ubij
Found explicit loop category alias: o for diffrn_orient_matrix
Target id: _diffrn_orient_refln.hkl
Found explicit loop category alias: a for diffrn_orient_refln
Target id: _cell.vector_c
Target id: _cell.convert_uiso_to_uij
Found explicit loop category alias: c for cell
Target id: _geom_hbond.distance_da
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refln.hkl
Found explicit loop category alias: r for refln
Target id: _diffrn_reflns_transf_matrix.tij
Found explicit loop category alias: t for diffrn_reflns_transf_matrix
Target id: _diffrn_reflns.limit_max
Found explicit loop category alias: t for diffrn_reflns
Target id: _atom_sites_cartn_transform.mat_31
Target id: _refln.d_spacing
Target id: _refln.intensity_calc
Target id: _cell.reciprocal_angle_alpha
Found explicit loop category alias: c for cell
Target id: _refln.b_meas
Target id: _cell.vector_b
Target id: geom_contact
WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods)
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr'])
rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for __pi2 in __loop_range2:
if ciffile["_model_site.symop"][__pi2]!='1_555':
continue
radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2])
radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2])
label = ciffile["_model_site.label"][__pi2]
__pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_space_group_symop.id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range3 = range(len(ciffile[__pycitems[0]]))
for ns in __loop_range3:
axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns])
for i in range(drel_runtime.drel_dot(-1,2),2+1,1):
for j in range(drel_runtime.drel_dot(-1,2),2+1,1):
for k in range(drel_runtime.drel_dot(-1,2),2+1,1):
tran = list( StarList([i,j,k]))
bxyz = drel_runtime.drel_add(axyz,tran)
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz)
d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1]))
if d<radb or d>radc:
continue
__dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]})
__dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]})
__dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]})
__dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]})
__dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]})
Target id: _atom_type_scat.cromer_mann_coeffs
Found explicit loop category alias: t for atom_type_scat
Target id: _atom_sites_fract_transform.vector
Found explicit loop category alias: t for atom_sites_fract_transform
Target id: _exptl_crystal.colour
Target id: geom_bond
WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods)
dmin = ciffile['_geom.bond_distance_min']
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for i in __loop_range1:
rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for j in __loop_range2:
if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]:
continue
d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j]))
if d<dmin or d>(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])):
continue
__dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]})
__dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]})
__dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]})
__dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]})
__dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]})
Target id: _atom_type.key
Target id: model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Found category used as item tag: subscribing
Set sub_subject to atom_type
WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods)
atomlist = list()
__pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_1', '_atom_site.restraints', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_23_su', '_atom_site.B_iso_or_equiv', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.label_component_2', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site.label_component_4', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_y', '_atom_site.Cartn_z_su', '_atom_site.type_symbol', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.label', '_atom_site.label_component_5', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.fract_xyz', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11_su', '_atom_site.description', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.occupancy_su', '_atom_site.disorder_assembly', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11', '_atom_site.constraints', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_22_su', '_atom_site.site_symmetry_order', '_atom_site.attached_hydrogens', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.occupancy', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_atom_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
axyz = ciffile["_atom_site.fract_xyz"][__pi1]
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz)
radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond')
radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact')
ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"])
atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0]))
molelist = list()
dmin = ciffile['_geom.bond_distance_min']
m = 0
n = 0
for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist):
if m1!=0:
continue
m = drel_runtime.aug_add(m,1)
n = drel_runtime.aug_add(n,1)
molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m]))
atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m]))
while True:
connect = "no"
for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist):
if m2!=m:
continue
for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist):
dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_space_group_symop.id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for ns in __loop_range2:
axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns])
bxyz,tran = Closest( axyz,a2,ciffile)
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz)
d = numpy.linalg.norm( numpy.subtract(cxyz,c2))
if d>dmin and d<dmax:
ls = list( [ls3[0],Symop( drel_runtime.drel_add(ns,1),tran,ciffile)])
if ls not in drel_runtime.drel_strip( molelist,0):
n = drel_runtime.aug_add(n,1)
molelist = drel_runtime.aug_append(molelist,StarList([ls,bxyz,cxyz,rb3,rc3,n,m]))
atomlist = drel_runtime.aug_remove(atomlist,StarList([ls3,a3,c3,rb3,rc3,m]))
connect = "yes"
if connect=="no":
break
for ls,ax,cx,rb,rc,n,m in copy(molelist):
__dreltarget.update({'_model_site.label':__dreltarget.get('_model_site.label',[])+[ls[0]]})
__dreltarget.update({'_model_site.symop':__dreltarget.get('_model_site.symop',[])+[ls[1]]})
__dreltarget.update({'_model_site.fract_xyz':__dreltarget.get('_model_site.fract_xyz',[])+[ax]})
__dreltarget.update({'_model_site.Cartn_xyz':__dreltarget.get('_model_site.Cartn_xyz',[])+[cx]})
__dreltarget.update({'_model_site.radius_bond':__dreltarget.get('_model_site.radius_bond',[])+[rb]})
__dreltarget.update({'_model_site.radius_contact':__dreltarget.get('_model_site.radius_contact',[])+[rc]})
__dreltarget.update({'_model_site.index':__dreltarget.get('_model_site.index',[])+[n]})
__dreltarget.update({'_model_site.mole_index':__dreltarget.get('_model_site.mole_index',[])+[m]})
Target id: _atom_type.number_in_cell
Found explicit loop category alias: t for atom_type
Target id: _cell.reciprocal_length_a
Target id: _atom_type_scat.hi_ang_fox_coeffs
Found explicit loop category alias: t for atom_type_scat
Target id: _cell.reciprocal_angle_gamma
Found explicit loop category alias: c for cell
Target id: _atom_sites_cartn_transform.mat_12
Target id: _atom_sites_cartn_transform.matrix
Target id: _atom_sites_cartn_transform.mat_11
Target id: _refine_ls.r_factor_all
Target id: _atom_site_aniso.matrix_b
Found explicit loop category alias: a for atom_site_aniso
Target id: _space_group.crystal_system
Target id: _atom_type_scat.dispersion_real
Found explicit loop category alias: q for atom_type_scat
Target id: _geom_hbond.distance_dh
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _model_site.adp_matrix_beta
Found explicit loop category alias: m for model_site
Set sub_subject to atom_site
Set sub_subject to space_group_symop
Target id: _refine_ls.f_calc_precision
Target id: _model_site.type_symbol
Target id: _cell.reciprocal_vector_b
Found explicit loop category alias: c for cell
Target id: _refln.f_calc
Target id: _cell.reciprocal_vector_a
Found explicit loop category alias: c for cell
Target id: _atom_site_aniso.type_symbol
Target id: _diffrn_reflns.limit_min
Found explicit loop category alias: t for diffrn_reflns
Target id: _geom_angle.value
Found explicit loop category alias: a for geom_angle
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _model_site.cartn_xyz
Found explicit loop category alias: m for model_site
Target id: _atom_sites_cartn_transform.mat_21
Target id: _space_group_symop.t
Target id: _reflns.limit_min
Found explicit loop category alias: t for reflns
Target id: _cell.reciprocal_angle_beta
Found explicit loop category alias: c for cell
Target id: _refln.f_meas_su
Target id: _model_site.adp_eigen_system
Target id: _model_site.radius_bond
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Target id: _atom_site.fract_xyz
Found explicit loop category alias: a for atom_site
Target id: _refln.f_squared_calc
Target id: _cell_measurement_refln.hkl
Found explicit loop category alias: c for cell_measurement_refln
Target id: _atom_sites_cartn_transform.mat_13
Target id: _refine_diff.density_rms
Target id: _refln.f_meas
Target id: _atom_sites_cartn_transform.mat_32
Target id: _exptl_crystal_face.hkl
Found explicit loop category alias: f for exptl_crystal_face
Target id: _cell.reciprocal_metric_tensor
Found explicit loop category alias: c for cell
Target id: _atom_site_aniso.matrix_u
Found explicit loop category alias: a for atom_site_aniso
Target id: _space_group.multiplicity
Target id: _cell.atomic_mass
Target id: _refln.f_complex
Found explicit loop category alias: r for refln
Found category used as item tag: subscribing
Set sub_subject to atom_type_scat
Target id: _cell.reciprocal_orthogonal_matrix
Target id: _refln.a_meas
Target id: _refln.a_calc
Target id: _space_group_symop.id
Target id: _reflns_shell.d_res_limits
Found explicit loop category alias: s for reflns_shell
Target id: _atom_sites_cartn_transform.mat_22
Target id: _atom_type_scat.dispersion_imag
Found explicit loop category alias: q for atom_type_scat
Target id: _model_site.radius_contact
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Target id: _cell.reciprocal_length_c
Target id: _exptl_crystal.density_diffrn
Target id: _atom_site.cartn_xyz
Found explicit loop category alias: a for atom_site
Target id: _geom_contact.distance
Found explicit loop category alias: c for geom_contact
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refine_diff.density_min
Target id: _refln.form_factor_table
Found explicit loop category alias: r for refln
Target id: _refln.f_squared_meas
Target id: _atom_sites_cartn_transform.mat_33
Target id: _cell.convert_uij_to_betaij
Found explicit loop category alias: c for cell
Target id: _diffrn_refln.hkl
Found explicit loop category alias: a for diffrn_refln
Target id: geom_angle
WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods)
dmin = ciffile['_geom.bond_distance_min']
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for i in __loop_range1:
rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for j in __loop_range2:
if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]:
continue
v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i])
d1 = numpy.linalg.norm( v1)
if d1<dmin or d1>(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])):
continue
rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range3 = range(len(ciffile[__pycitems[0]]))
__loop_range3 = [a for a in __loop_range3 if a > j]
for k in __loop_range3:
if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]:
continue
v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i])
d2 = numpy.linalg.norm( v2)
if d2<dmin or d2>(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])):
continue
angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2)))))
__dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]})
__dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]})
__dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]})
__dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]})
__dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]})
__dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]})
__dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]})
__dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]})
Target id: _refln.sin_theta_over_lambda
Found explicit loop category alias: r for refln
Target id: _atom_type_scat.dispersion
Found explicit loop category alias: s for atom_type_scat
Target id: _cell.metric_tensor
Found explicit loop category alias: c for cell
Target id: _atom_sites_cartn_transform.vector
Target id: _model_site.fract_xyz
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refln.f_squared_meas_su
Target id: _reflns.limit_max
Found explicit loop category alias: t for reflns
Target id: _geom_bond.distance
Found explicit loop category alias: b for geom_bond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _atom_site.site_symmetry_multiplicity
Found explicit loop category alias: a for atom_site
Target id: _refine_diff.density_max
Target id: _exptl_crystal.f_000
Target id: _space_group_symop.rt
Target id: _refln.phase_calc
Target id: _diffrn_standard_refln.hkl
Found explicit loop category alias: d for diffrn_standard_refln
Target id: _atom_site.tensor_beta
Found explicit loop category alias: a for atom_site
Target id: _cell.volume
Found explicit loop category alias: c for cell
Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"]
Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }']
Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"]
Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }']
Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"]
Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }']
Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"]
WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods)
def AtomType (s,ciffile):
m = len( s)
n = 1
if m>1 and s[1] not in '0123456789':
n = 2
if m>2 and s[2] in '+-':
n = 3
if m>3 and s[3] in '+-':
n = 4
AtomType = s[0:n]
return AtomType
WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods)
def Closest (v,w,ciffile):
d = numpy.subtract(v,w)
t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d))
Closest = list( [drel_runtime.drel_add(v,t),t])
return Closest
WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods)
def Symop (n,t,ciffile):
d = drel_runtime.drel_add(t,5)
Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2]))
return Symop
Set sub_subject to space_group_symop
WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods)
def SymEquiv (c,x,ciffile):
s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop')
SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile))
return SymEquiv
WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods)
def SymKey (s,ciffile):
if s=='.':
n = 1
else:
n = int( s[0])
SymKey = n
return SymKey
WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods)
def SeitzFromJones (j,ciffile):
joneschrs = "123456xyz/,+- "
s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64')
axis = 0
sign = 1
inum = 0
for i in range(0,numpy.subtract(len( j),1)+1,1):
c = j[i]
if c not in joneschrs:
print( 'illegal char in symmetry xyz')
if c==' ':
continue
if c==',':
axis = drel_runtime.aug_add(axis,1)
inum = 0
sign = 1
elif c=='+':
sign = drel_runtime.drel_dot(+1,1)
elif c=='-':
sign = drel_runtime.drel_dot(-1,1)
elif c=='x':
s[axis,0] = sign
elif c=='y':
s[axis,1] = sign
elif c=='z':
s[axis,2] = sign
else:
if inum==0:
m = int( c)
if inum==1 and c!='/':
print( 'illegal num in symmetry xyz')
if inum==2:
n = int( c)
if n==5:
print( 'illegal translation in symmetry xyz')
s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1]
sign = 1
inum = drel_runtime.aug_add(inum,1)
SeitzFromJones = s
return SeitzFromJones
WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods)
def SymLat (s,ciffile):
if s[0]==' ':
v = StarList([5,5,5])
else:
v = StarList([int( s[2]),int( s[3]),int( s[4])])
SymLat = numpy.subtract(v,5)
return SymLat
All recursive calls will set allow_defaults to False
Recursion watch: call stack: ['model_site']
Aliases for model_site: []
**Tried pullbacks, obtained for MODEL {}
Executing function for model_site:
names in cat = {'_atom_site.fract_y', '_atom_site.label', '_atom_site.label_component_5', '_atom_site_aniso.B_13', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_1', '_atom_site.restraints', '_atom_site_aniso.B_11_su', '_atom_site.fract_xyz', '_atom_site_aniso.B_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_23_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_11_su', '_atom_site.description', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.label_component_2', '_atom_site.occupancy_su', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site.disorder_assembly', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11', '_atom_site.constraints', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_4', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_y', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22_su', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site.attached_hydrogens', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.occupancy', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22'}
names in cat -> ['_atom_site.fract_y', '_atom_site.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site.U_iso_or_equiv', '_atom_site.fract_z', '_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.fract_x']
_atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)']
Recursion watch: call stack: ['model_site', '_atom_site.fract_xyz']
Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])]
Executing function for _atom_site.fract_xyz:
_atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)']
_atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)']
_atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)']
Function passed variables 0.5505 0.6374 0.1605
Function passed variables 0.4009 0.5162 0.229
Function passed variables 0.2501 0.5707 0.6014
Function passed variables 0.417 0.693 0.4954
Function passed variables 0.3145 0.6704 0.6425
Function passed variables 0.2789 0.7488 0.8378
Function passed variables 0.3417 0.8529 0.8859
Function passed variables 0.4445 0.8778 0.7425
Function passed variables 0.4797 0.7975 0.5487
Function passed variables 0.4549 0.6092 0.2873
Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.fract_x', '_atom_site.label', '_atom_site.u_iso_or_equiv', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.fract_z']
_atom_site.fract_x: is_value False provide_value False value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)']
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']}
Set _atom_site.fract_xyz to derived value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix']
Aliases for _atom_sites_cartn_transform.matrix: []
**Tried pullbacks, obtained for atom_sites_Cartn_transform {}
Executing function for _atom_sites_cartn_transform.matrix:
Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_11']
Aliases for _atom_sites_cartn_transform.mat_11: []
**Tried pullbacks, obtained for atom_sites_Cartn_transform {}
Executing function for _atom_sites_cartn_transform.mat_11:
_cell.length_a: is_value False provide_value True value '11.520(12)'
_cell.angle_beta: is_value False provide_value True value '90.8331(5)'
Multiply 11.52 and 0.9998942911478927
Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_11', '_cell.reciprocal_angle_gamma']
Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])]
Executing function for _cell.reciprocal_angle_gamma:
_cell.angle_alpha: is_value False provide_value True value '90.00000'
_cell.angle_beta: is_value False provide_value True value '90.8331(5)'
Multiply 6.123233995736766e-17 and -0.014539825647274367
_cell.angle_gamma: is_value False provide_value True value '90.00000'
_cell.angle_alpha: is_value False provide_value True value '90.00000'
_cell.angle_beta: is_value False provide_value True value '90.8331(5)'
Multiply 1.0 and 0.9998942911478927
Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001
Multiply 11.518782234023725 and 1.0
Set _atom_sites_cartn_transform.mat_11 to derived value 11.518782234023725
Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_12']
Aliases for _atom_sites_cartn_transform.mat_12: []
Executing function for _atom_sites_cartn_transform.mat_12:
Set _atom_sites_cartn_transform.mat_12 to derived value 0.0
Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_13']
Aliases for _atom_sites_cartn_transform.mat_13: []
Executing function for _atom_sites_cartn_transform.mat_13:
Set _atom_sites_cartn_transform.mat_13 to derived value 0.0
Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_21']
Aliases for _atom_sites_cartn_transform.mat_21: []
Executing function for _atom_sites_cartn_transform.mat_21:
_cell.length_a: is_value False provide_value True value '11.520(12)'
Multiply -1 and 11.52
_cell.angle_beta: is_value False provide_value True value '90.8331(5)'
Multiply -11.52 and 0.9998942911478927
_cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001
Multiply -11.518782234023725 and -1.6081226496766364e-16
Set _atom_sites_cartn_transform.mat_21 to derived value 1.8523614607226397e-15
Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_22']
Aliases for _atom_sites_cartn_transform.mat_22: []
Executing function for _atom_sites_cartn_transform.mat_22:
_cell.length_b: is_value False provide_value True value '11.210(11)'
_cell.angle_alpha: is_value False provide_value True value '90.00000'
Multiply 11.21 and 1.0
Set _atom_sites_cartn_transform.mat_22 to derived value 11.21
Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_23']
Aliases for _atom_sites_cartn_transform.mat_23: []
Executing function for _atom_sites_cartn_transform.mat_23:
Set _atom_sites_cartn_transform.mat_23 to derived value 0.0
Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_31']
Aliases for _atom_sites_cartn_transform.mat_31: []
Executing function for _atom_sites_cartn_transform.mat_31:
_cell.length_a: is_value False provide_value True value '11.520(12)'
_cell.angle_beta: is_value False provide_value True value '90.8331(5)'
Multiply 11.52 and -0.014539825647274367
Set _atom_sites_cartn_transform.mat_31 to derived value -0.1674987914566007
Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_32']
Aliases for _atom_sites_cartn_transform.mat_32: []
Executing function for _atom_sites_cartn_transform.mat_32:
_cell.length_b: is_value False provide_value True value '11.210(11)'
_cell.angle_alpha: is_value False provide_value True value '90.00000'
Multiply 11.21 and 6.123233995736766e-17
Set _atom_sites_cartn_transform.mat_32 to derived value 6.864145309220915e-16
Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_33']
Aliases for _atom_sites_cartn_transform.mat_33: []
Executing function for _atom_sites_cartn_transform.mat_33:
_cell.length_c: is_value False provide_value True value '4.920(5)'
Set _atom_sites_cartn_transform.mat_33 to derived value 4.92
Set _atom_sites_cartn_transform.matrix to derived value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and [0.5505, 0.6374, 0.1605]
Recursion watch: call stack: ['model_site', '_atom_site.type_symbol']
Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])]
Executing function for _atom_site.type_symbol:
_atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
Function passed variables 'o1'
Function passed variables 'o2'
Function passed variables 'o3'
Function passed variables 'c1'
Function passed variables 'c2'
Function passed variables 'c3'
Function passed variables 'c4'
Function passed variables 'c5'
Function passed variables 'c6'
Function passed variables 'c7'
Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.fract_x', '_atom_site.label', '_atom_site.u_iso_or_equiv', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.fract_xyz', '_atom_site.fract_z']
_atom_site.fract_x: is_value False provide_value False value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']}
Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0']
_atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008']
_atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24']
Keyed packet: ['o', 0, 15.999, 12.0]
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1']
Recursion watch: call stack: ['model_site', '_atom_type.radius_bond']
Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])]
Warning: no way of deriving item _atom_type.radius_bond, allow_defaults is False
Derivation of _atom_type.radius_bond failed, None returned
Warning: no way of deriving item model_site, allow_defaults is False
All recursive calls will set allow_defaults to True
Recursion watch: call stack: ['model_site']
Aliases for model_site: []
**Tried pullbacks, obtained for MODEL {}
Executing function for model_site:
names in cat = {'_atom_site.fract_y', '_atom_site.label', '_atom_site.label_component_5', '_atom_site_aniso.B_13', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_1', '_atom_site.restraints', '_atom_site_aniso.B_11_su', '_atom_site.fract_xyz', '_atom_site_aniso.B_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_23_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_11_su', '_atom_site.description', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.label_component_2', '_atom_site.occupancy_su', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site.disorder_assembly', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11', '_atom_site.constraints', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_4', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_y', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22_su', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site.attached_hydrogens', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.occupancy', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22'}
names in cat -> ['_atom_site.fract_y', '_atom_site.label', '_atom_site.fract_xyz', '_atom_site_aniso.U_13', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.fract_z', '_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.fract_x']
_atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)']
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605])
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0']
_atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008']
_atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24']
Keyed packet: ['o', 0, 15.999, 12.0]
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1']
Recursion watch: call stack: ['model_site', '_atom_type.radius_bond']
Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])]
_atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H']
Indexed on _atom_type.symbol to get [0.74, 0.77, 0.37] for ['o', 'c', 'h']
Adding _atom_type.radius_bond, found pre-existing names: ['_atom_type.symbol', '_atom_type.number_in_cell', '_atom_type.oxidation_number', '_atom_type.atomic_mass']
_atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H']
_atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37]
Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']}
_atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0']
_atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008']
_atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24']
_atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37]
Compound keyed packet: ['o', 0, 15.999, 12.0, 0.74]
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0']
_atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008']
_atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24']
_atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37]
Keyed packet: ['o', 0, 15.999, 12.0, 0.74]
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1']
Recursion watch: call stack: ['model_site', '_atom_type.radius_contact']
Aliases for _atom_type.radius_contact: [('_atom_type.radius_contact', ['_atom_type.radius_contact', '_atom_type_radius_contact'])]
Executing function for _atom_type.radius_contact:
_atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37]
Function passed variables 0.74
Function passed variables 0.77
Function passed variables 0.37
Adding _atom_type.radius_contact, found pre-existing names: ['_atom_type.radius_bond', '_atom_type.symbol', '_atom_type.number_in_cell', '_atom_type.oxidation_number', '_atom_type.atomic_mass']
_atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37]
Turning [0.74, 0.77, 0.37] into string
_atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62]
Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']}
_atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0']
_atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008']
_atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24']
_atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37]
_atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62]
Compound keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99]
_atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ])
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0']
_atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008']
_atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24']
_atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37]
_atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62]
Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99]
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0']
_atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008']
_atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24']
_atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37]
_atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62]
Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99]
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014])
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0']
_atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008']
_atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24']
_atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37]
_atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62]
Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99]
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0']
_atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008']
_atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24']
_atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37]
_atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62]
Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99]
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954])
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0']
_atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008']
_atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24']
_atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37]
_atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62]
Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02]
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0']
_atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008']
_atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24']
_atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37]
_atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62]
Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02]
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425])
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0']
_atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008']
_atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24']
_atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37]
_atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62]
Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02]
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0']
_atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008']
_atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24']
_atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37]
_atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62]
Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02]
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378])
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0']
_atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008']
_atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24']
_atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37]
_atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62]
Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02]
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0']
_atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008']
_atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24']
_atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37]
_atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62]
Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02]
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859])
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0']
_atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008']
_atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24']
_atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37]
_atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62]
Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02]
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0']
_atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008']
_atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24']
_atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37]
_atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62]
Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02]
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425])
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0']
_atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008']
_atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24']
_atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37]
_atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62]
Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02]
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0']
_atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008']
_atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24']
_atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37]
_atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62]
Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02]
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487])
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0']
_atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008']
_atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24']
_atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37]
_atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62]
Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02]
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0']
_atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008']
_atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24']
_atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37]
_atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62]
Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02]
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1']
<string>:3: PendingDeprecationWarning: the matrix subclass is not the recommended way to represent matrices or deal with linear algebra (see https://docs.scipy.org/doc/numpy/user/numpy-for-matlab-users.html). Please adjust your code to use regular ndarray.
_atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873])
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0']
_atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008']
_atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24']
_atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37]
_atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62]
Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02]
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0']
_atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008']
_atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24']
_atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37]
_atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62]
Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02]
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
Recursion watch: call stack: ['model_site', '_geom.bond_distance_min']
Aliases for _geom.bond_distance_min: [('_geom.bond_distance_min', ['_geom.bond_distance_min'])]
**Tried pullbacks, obtained for geom {}
Set _geom.bond_distance_min to derived value 0.2
Removal Warning: [['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]]
Recursion watch: call stack: ['model_site', '_geom.bond_distance_incr']
Aliases for _geom.bond_distance_incr: [('_geom.bond_distance_incr', ['_geom.bond_distance_incr'])]
Set _geom.bond_distance_incr to derived value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Recursion watch: call stack: ['model_site', '_space_group_symop.r']
Aliases for _space_group_symop.r: []
Executing function for _space_group_symop.r:
Recursion watch: call stack: ['model_site', '_space_group_symop.r', '_space_group_symop.seitz_matrix']
Aliases for _space_group_symop.seitz_matrix: []
Executing function for _space_group_symop.seitz_matrix:
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Function passed variables '+x,+y,+z'
Multiply 1 and 1
Multiply 1 and 1
Multiply 1 and 1
Function passed variables '1/2-x,1/2+y,-z'
Multiply 1 and 1
Multiply -1 and 1
Multiply 1 and 1
Multiply 1 and 1
Multiply -1 and 1
Function passed variables '-x,-y,-z'
Multiply -1 and 1
Multiply -1 and 1
Multiply -1 and 1
Function passed variables '1/2+x,1/2-y,+z'
Multiply 1 and 1
Multiply 1 and 1
Multiply 1 and 1
Multiply -1 and 1
Multiply 1 and 1
Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz']
_space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]]
Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']}
Set _space_group_symop.seitz_matrix to derived value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]]
Function passed variables [[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]
Function passed variables [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]
Function passed variables [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]
Function passed variables [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]
Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz']
_space_group_symop.seitz_matrix: is_value False provide_value False value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']}
Set _space_group_symop.r to derived value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] and array([0.5505, 0.6374, 0.1605])
Recursion watch: call stack: ['model_site', '_space_group_symop.t']
Aliases for _space_group_symop.t: []
Executing function for _space_group_symop.t:
_space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]]
Function passed variables array([[1., 0., 0., 0.],
[0., 1., 0., 0.],
[0., 0., 1., 0.],
[0., 0., 0., 1.]])
Function passed variables array([[-1. , 0. , 0. , 0.5],
[ 0. , 1. , 0. , 0.5],
[ 0. , 0. , -1. , 0. ],
[ 0. , 0. , 0. , 1. ]])
Function passed variables array([[-1., 0., 0., 0.],
[ 0., -1., 0., 0.],
[ 0., 0., -1., 0.],
[ 0., 0., 0., 1.]])
Function passed variables array([[ 1. , 0. , 0. , 0.5],
[ 0. , -1. , 0. , 0.5],
[ 0. , 0. , 1. , 0. ],
[ 0. , 0. , 0. , 1. ]])
Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.r', '_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz']
_space_group_symop.r: is_value False provide_value False value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']}
Set _space_group_symop.t to derived value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873])
Removal Warning: [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ])
Removal Warning: [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954])
Removal Warning: [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425])
Removal Warning: [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487])
Removal Warning: [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014])
Removal Warning: [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378])
Removal Warning: [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425])
Removal Warning: [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 1.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859])
Removal Warning: [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 1.3626, 0.8395])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 1.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 1.3626, 0.8395])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 1.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 1.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873])
Removal Warning: [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 2] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]]
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873])
Removal Warning: [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 3] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]]
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873])
Removal Warning: [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 4] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]]
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873])
Removal Warning: [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 5] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]]
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873])
Removal Warning: [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 6] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]]
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 1.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873])
Removal Warning: [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 7] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]]
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 1.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 1.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873])
Removal Warning: [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 8] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]]
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 1.3626, 0.8395])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873])
Removal Warning: [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 9] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]]
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873])
Removal Warning: [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 10] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]]
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487])
_geom.bond_distance_incr: is_value True provide_value True value 0.2
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873])
Adding _model_site.label, found pre-existing names: []
_model_site.label: is_value False provide_value True value ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_model_site.label: is_value False provide_value True value ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_model_site.label: is_value False provide_value True value ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label']}
Adding _model_site.symop, found pre-existing names: ['_model_site.label']
_model_site.label: is_value False provide_value False value ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_model_site.symop: is_value False provide_value True value ['1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555']
Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label', '_model_site.symop']}
Adding _model_site.fract_xyz, found pre-existing names: ['_model_site.symop', '_model_site.label']
_model_site.symop: is_value False provide_value False value ['1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555']
_model_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4549, 0.6092, 0.2873], [0.4009, 0.5162, 0.229], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.4797, 0.7975, 0.5487], [0.2501, 0.5707, 0.6014], [0.2789, 0.7488, 0.8378], [0.4445, 0.8778, 0.7425], [0.3417, 0.8529, 0.8859], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label', '_model_site.symop', '_model_site.fract_xyz']}
Adding _model_site.Cartn_xyz, found pre-existing names: ['_model_site.symop', '_model_site.label', '_model_site.fract_xyz']
_model_site.symop: is_value False provide_value False value ['1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555']
_model_site.Cartn_xyz: is_value False provide_value True value [[6.34108961983006, 7.145254000000001, 0.6974519153031418], [5.239894038257392, 6.829132000000001, 1.3373207997663927], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [4.803332191587893, 7.768530000000001, 2.3675210039625982], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [5.525559837661181, 8.939975000000002, 2.619254829738269], [2.8808474367293333, 6.397547000000001, 2.9169965522567045], [3.2125883650692164, 8.394048000000002, 4.075260587062755], [5.120098703023546, 9.840138000000001, 3.578646787197542], [3.935967889365907, 9.561009, 4.30139366295928], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [2.8808474367293333, 6.397547000000001, 2.9169965522567045], [4.803332191587893, 7.768530000000001, 2.3675210039625982], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [3.2125883650692164, 8.394048000000002, 4.075260587062755], [3.935967889365907, 9.561009, 4.30139366295928], [5.120098703023546, 9.840138000000001, 3.578646787197542], [5.525559837661181, 8.939975000000002, 2.619254829738269], [5.239894038257392, 6.829132000000001, 1.3373207997663927]]
Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label', '_model_site.symop', '_model_site.fract_xyz', '_model_site.cartn_xyz']}
Adding _model_site.radius_bond, found pre-existing names: ['_model_site.cartn_xyz', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz']
_model_site.cartn_xyz: is_value False provide_value False value [[6.34108961983006, 7.145254000000001, 0.6974519153031418], [5.239894038257392, 6.829132000000001, 1.3373207997663927], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [4.803332191587893, 7.768530000000001, 2.3675210039625982], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [5.525559837661181, 8.939975000000002, 2.619254829738269], [2.8808474367293333, 6.397547000000001, 2.9169965522567045], [3.2125883650692164, 8.394048000000002, 4.075260587062755], [5.120098703023546, 9.840138000000001, 3.578646787197542], [3.935967889365907, 9.561009, 4.30139366295928], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [2.8808474367293333, 6.397547000000001, 2.9169965522567045], [4.803332191587893, 7.768530000000001, 2.3675210039625982], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [3.2125883650692164, 8.394048000000002, 4.075260587062755], [3.935967889365907, 9.561009, 4.30139366295928], [5.120098703023546, 9.840138000000001, 3.578646787197542], [5.525559837661181, 8.939975000000002, 2.619254829738269], [5.239894038257392, 6.829132000000001, 1.3373207997663927]]
_model_site.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.74, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77]
Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label', '_model_site.symop', '_model_site.fract_xyz', '_model_site.cartn_xyz', '_model_site.radius_bond']}
Adding _model_site.radius_contact, found pre-existing names: ['_model_site.cartn_xyz', '_model_site.radius_bond', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz']
_model_site.cartn_xyz: is_value False provide_value False value [[6.34108961983006, 7.145254000000001, 0.6974519153031418], [5.239894038257392, 6.829132000000001, 1.3373207997663927], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [4.803332191587893, 7.768530000000001, 2.3675210039625982], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [5.525559837661181, 8.939975000000002, 2.619254829738269], [2.8808474367293333, 6.397547000000001, 2.9169965522567045], [3.2125883650692164, 8.394048000000002, 4.075260587062755], [5.120098703023546, 9.840138000000001, 3.578646787197542], [3.935967889365907, 9.561009, 4.30139366295928], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [2.8808474367293333, 6.397547000000001, 2.9169965522567045], [4.803332191587893, 7.768530000000001, 2.3675210039625982], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [3.2125883650692164, 8.394048000000002, 4.075260587062755], [3.935967889365907, 9.561009, 4.30139366295928], [5.120098703023546, 9.840138000000001, 3.578646787197542], [5.525559837661181, 8.939975000000002, 2.619254829738269], [5.239894038257392, 6.829132000000001, 1.3373207997663927]]
_model_site.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 1.99, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02]
Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label', '_model_site.symop', '_model_site.fract_xyz', '_model_site.cartn_xyz', '_model_site.radius_bond', '_model_site.radius_contact']}
Adding _model_site.index, found pre-existing names: ['_model_site.cartn_xyz', '_model_site.radius_bond', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.fract_xyz']
_model_site.cartn_xyz: is_value False provide_value False value [[6.34108961983006, 7.145254000000001, 0.6974519153031418], [5.239894038257392, 6.829132000000001, 1.3373207997663927], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [4.803332191587893, 7.768530000000001, 2.3675210039625982], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [5.525559837661181, 8.939975000000002, 2.619254829738269], [2.8808474367293333, 6.397547000000001, 2.9169965522567045], [3.2125883650692164, 8.394048000000002, 4.075260587062755], [5.120098703023546, 9.840138000000001, 3.578646787197542], [3.935967889365907, 9.561009, 4.30139366295928], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [2.8808474367293333, 6.397547000000001, 2.9169965522567045], [4.803332191587893, 7.768530000000001, 2.3675210039625982], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [3.2125883650692164, 8.394048000000002, 4.075260587062755], [3.935967889365907, 9.561009, 4.30139366295928], [5.120098703023546, 9.840138000000001, 3.578646787197542], [5.525559837661181, 8.939975000000002, 2.619254829738269], [5.239894038257392, 6.829132000000001, 1.3373207997663927]]
_model_site.index: is_value True provide_value True value [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19]
Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label', '_model_site.symop', '_model_site.fract_xyz', '_model_site.cartn_xyz', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.index']}
Adding _model_site.mole_index, found pre-existing names: ['_model_site.index', '_model_site.cartn_xyz', '_model_site.radius_bond', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.fract_xyz']
_model_site.index: is_value True provide_value False value [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19]
Turning [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19] into string
_model_site.mole_index: is_value True provide_value True value [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label', '_model_site.symop', '_model_site.fract_xyz', '_model_site.cartn_xyz', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.index', '_model_site.mole_index']}
Fixing item order for []
Set model_site to derived value {'_model_site.label': ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'], '_model_site.symop': ['1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555'], '_model_site.fract_xyz': [array([0.5505, 0.6374, 0.1605]), array([0.4549, 0.6092, 0.2873]), array([0.4009, 0.5162, 0.229 ]), array([0.417 , 0.693 , 0.4954]), array([0.3145, 0.6704, 0.6425]), array([0.4797, 0.7975, 0.5487]), array([0.2501, 0.5707, 0.6014]), array([0.2789, 0.7488, 0.8378]), array([0.4445, 0.8778, 0.7425]), array([0.3417, 0.8529, 0.8859]), array([0.4009, 0.5162, 0.229 ]), array([0.2501, 0.5707, 0.6014]), array([0.417 , 0.693 , 0.4954]), array([0.3145, 0.6704, 0.6425]), array([0.2789, 0.7488, 0.8378]), array([0.3417, 0.8529, 0.8859]), array([0.4445, 0.8778, 0.7425]), array([0.4797, 0.7975, 0.5487]), array([0.4549, 0.6092, 0.2873])], '_model_site.Cartn_xyz': [array([6.34108962, 7.145254 , 0.69745192]), array([5.23989404, 6.829132 , 1.3373208 ]), array([4.6178798 , 5.786602 , 1.05952973]), array([4.80333219, 7.76853 , 2.367521 ]), array([3.62265701, 7.515184 , 3.10842163]), array([5.52555984, 8.939975 , 2.61925483]), array([2.88084744, 6.397547 , 2.91699655]), array([3.21258837, 8.394048 , 4.07526059]), array([5.1200987 , 9.840138 , 3.57864679]), array([3.93596789, 9.561009 , 4.30139366]), array([4.6178798 , 5.786602 , 1.05952973]), array([2.88084744, 6.397547 , 2.91699655]), array([4.80333219, 7.76853 , 2.367521 ]), array([3.62265701, 7.515184 , 3.10842163]), array([3.21258837, 8.394048 , 4.07526059]), array([3.93596789, 9.561009 , 4.30139366]), array([5.1200987 , 9.840138 , 3.57864679]), array([5.52555984, 8.939975 , 2.61925483]), array([5.23989404, 6.829132 , 1.3373208 ])], '_model_site.radius_bond': [0.74, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.74, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77], '_model_site.radius_contact': [1.99, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 1.99, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02], '_model_site.index': [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19], '_model_site.mole_index': [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]}
**Updated block:
_chemical_formula.sum: is_value False provide_value False value 'C7 H6 O3'
_chemical_formula.weight: is_value False provide_value False value '132.07'
_space_group.crystal_system: is_value False provide_value False value 'monoclinic'
_space_group.name_h-m_full: is_value False provide_value False value 'P_1_21/a_1'
_space_group.name_hall: is_value False provide_value False value '-p_2yab'
_space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.seitz_matrix: is_value False provide_value False value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]]
_space_group_symop.r: is_value False provide_value False value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_space_group_symop.t: is_value False provide_value False value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_cell.length_a: is_value False provide_value False value '11.520(12)'
_cell.length_b: is_value False provide_value False value '11.210(11)'
_cell.length_c: is_value False provide_value False value '4.920(5)'
_cell.angle_alpha: is_value False provide_value False value '90.00000'
_cell.angle_beta: is_value False provide_value False value '90.8331(5)'
_cell.angle_gamma: is_value False provide_value False value '90.00000'
_cell.volume: is_value False provide_value False value '635.3'
_cell.formula_units_z: is_value False provide_value False value '4'
_exptl_crystal.density_diffrn: is_value False provide_value False value '1.444'
_exptl_crystal.density_meas: is_value False provide_value False value '1.234'
_diffrn_radiation.type: is_value False provide_value False value 'Cu K\\a'
_diffrn_radiation_wavelength.id: is_value False provide_value False value ['lambda1']
_diffrn_radiation_wavelength.value: is_value False provide_value False value ['1.5418']
_atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H']
_atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0']
_atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008']
_atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24']
_atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37]
Turning [0.74, 0.77, 0.37] into string
_atom_type.radius_contact: is_value True provide_value False value [1.99, 2.02, 1.62]
Turning [1.99, 2.02, 1.62] into string
_atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value False value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site.fract_x: is_value False provide_value False value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)']
_atom_site.fract_y: is_value False provide_value False value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)']
_atom_site.fract_z: is_value False provide_value False value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)']
_atom_site.u_iso_or_equiv: is_value False provide_value False value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)']
_atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani']
_atom_site.occupancy: is_value False provide_value False value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
_atom_site.fract_xyz: is_value False provide_value False value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
_atom_site.type_symbol: is_value False provide_value False value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site_aniso.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.u_11: is_value False provide_value False value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)']
_atom_site_aniso.u_22: is_value False provide_value False value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)']
_atom_site_aniso.u_33: is_value False provide_value False value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)']
_atom_site_aniso.u_12: is_value False provide_value False value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)']
_atom_site_aniso.u_13: is_value False provide_value False value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)']
_atom_site_aniso.u_23: is_value False provide_value False value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)']
_refln.index_h: is_value False provide_value False value ['0', '0', '1']
_refln.index_k: is_value False provide_value False value ['0', '1', '1']
_refln.index_l: is_value False provide_value False value ['3', '1', '1']
_refln.f_meas: is_value False provide_value False value ['26.557', '33.109', '9.008']
_refln.f_calc: is_value False provide_value False value ['23.993', '32.058', '6.604']
_cell.reciprocal_angle_gamma: is_value True provide_value False value 90.00000000000001
Turning 90.00000000000001 into string
_atom_sites_cartn_transform.mat_11: is_value True provide_value False value 11.518782234023725
Turning 11.518782234023725 into string
_atom_sites_cartn_transform.mat_12: is_value True provide_value False value 0.0
Turning 0.0 into string
_atom_sites_cartn_transform.mat_13: is_value True provide_value False value 0.0
Turning 0.0 into string
_atom_sites_cartn_transform.mat_21: is_value True provide_value False value 1.8523614607226397e-15
Turning 1.8523614607226397e-15 into string
_atom_sites_cartn_transform.mat_22: is_value True provide_value False value 11.21
Turning 11.21 into string
_atom_sites_cartn_transform.mat_23: is_value True provide_value False value 0.0
Turning 0.0 into string
_atom_sites_cartn_transform.mat_31: is_value True provide_value False value -0.1674987914566007
Turning -0.1674987914566007 into string
_atom_sites_cartn_transform.mat_32: is_value True provide_value False value 6.864145309220915e-16
Turning 6.864145309220915e-16 into string
_atom_sites_cartn_transform.mat_33: is_value True provide_value False value 4.92
Turning 4.92 into string
_atom_sites_cartn_transform.matrix: is_value False provide_value False value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
_geom.bond_distance_min: is_value True provide_value False value 0.2
Turning 0.2 into string
_geom.bond_distance_incr: is_value True provide_value False value 0.2
Turning 0.2 into string
_model_site.label: is_value False provide_value False value ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_model_site.symop: is_value False provide_value False value ['1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555']
_model_site.fract_xyz: is_value False provide_value False value [[0.5505, 0.6374, 0.1605], [0.4549, 0.6092, 0.2873], [0.4009, 0.5162, 0.229], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.4797, 0.7975, 0.5487], [0.2501, 0.5707, 0.6014], [0.2789, 0.7488, 0.8378], [0.4445, 0.8778, 0.7425], [0.3417, 0.8529, 0.8859], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
_model_site.cartn_xyz: is_value False provide_value False value [[6.34108961983006, 7.145254000000001, 0.6974519153031418], [5.239894038257392, 6.829132000000001, 1.3373207997663927], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [4.803332191587893, 7.768530000000001, 2.3675210039625982], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [5.525559837661181, 8.939975000000002, 2.619254829738269], [2.8808474367293333, 6.397547000000001, 2.9169965522567045], [3.2125883650692164, 8.394048000000002, 4.075260587062755], [5.120098703023546, 9.840138000000001, 3.578646787197542], [3.935967889365907, 9.561009, 4.30139366295928], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [2.8808474367293333, 6.397547000000001, 2.9169965522567045], [4.803332191587893, 7.768530000000001, 2.3675210039625982], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [3.2125883650692164, 8.394048000000002, 4.075260587062755], [3.935967889365907, 9.561009, 4.30139366295928], [5.120098703023546, 9.840138000000001, 3.578646787197542], [5.525559837661181, 8.939975000000002, 2.619254829738269], [5.239894038257392, 6.829132000000001, 1.3373207997663927]]
_model_site.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.74, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77]
Turning [0.74, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.74, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77] into string
_model_site.radius_contact: is_value True provide_value False value [1.99, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 1.99, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02]
Turning [1.99, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 1.99, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02] into string
_model_site.index: is_value True provide_value False value [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19]
Turning [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19] into string
_model_site.mole_index: is_value True provide_value False value [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
Turning [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10] into string
_chemical_formula.sum 'C7 H6 O3'
_chemical_formula.weight 132.07
_space_group.crystal_system monoclinic
_space_group.name_H-M_full P_1_21/a_1
_space_group.name_Hall -p_2yab
loop_
_space_group_symop.operation_xyz
_space_group_symop.seitz_matrix
_space_group_symop.r
_space_group_symop.t
'+x,+y,+z' [[1.0 0.0 0.0 0.0]
[0.0 1.0 0.0 0.0]
[0.0 0.0 1.0 0.0]
[0.0 0.0 0.0 1.0]] [[1.0 0.0 0.0]
[0.0 1.0 0.0]
[0.0 0.0 1.0]] [0.0 0.0 0.0]
'1/2-x,1/2+y,-z' [[-1.0 0.0 0.0 0.5]
[0.0 1.0 0.0 0.5]
[0.0 0.0 -1.0 0.0]
[0.0 0.0 0.0 1.0]] [[-1.0 0.0 0.0]
[0.0 1.0 0.0]
[0.0 0.0 -1.0]] [0.5 0.5 0.0]
'-x,-y,-z' [[-1.0 0.0 0.0 0.0]
[0.0 -1.0 0.0 0.0]
[0.0 0.0 -1.0 0.0]
[0.0 0.0 0.0 1.0]] [[-1.0 0.0 0.0]
[0.0 -1.0 0.0]
[0.0 0.0 -1.0]] [0.0 0.0 0.0]
'1/2+x,1/2-y,+z' [[1.0 0.0 0.0 0.5]
[0.0 -1.0 0.0 0.5]
[0.0 0.0 1.0 0.0]
[0.0 0.0 0.0 1.0]] [[1.0 0.0 0.0]
[0.0 -1.0 0.0]
[0.0 0.0 1.0]] [0.5 0.5 0.0]
_cell.length_a 11.520(12)
_cell.length_b 11.210(11)
_cell.length_c 4.920(5)
_cell.angle_alpha 90.00000
_cell.angle_beta 90.8331(5)
_cell.angle_gamma 90.00000
_cell.volume 635.3
_cell.formula_units_Z 4
_exptl_crystal.density_diffrn 1.444
_exptl_crystal.density_meas 1.234
_diffrn_radiation.type 'Cu K\a'
loop_
_diffrn_radiation_wavelength.id
_diffrn_radiation_wavelength.value
lambda1 1.5418
loop_
_atom_type.symbol
_atom_type.oxidation_number
_atom_type.atomic_mass
_atom_type.number_in_cell
_atom_type.radius_bond
_atom_type.radius_contact
O 0 15.999 12 0.74 1.99
C 0 12.011 28 0.77 2.02
H 0 1.008 24 0.37 1.62
loop_
_atom_type_scat.symbol
_atom_type_scat.dispersion_real
_atom_type_scat.dispersion_imag
_atom_type_scat.source
O .047 .032 'Int Tables Vol IV Tables 2.2B and 2.3.1'
C .017 .009 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
loop_
_atom_site.label
_atom_site.fract_x
_atom_site.fract_y
_atom_site.fract_z
_atom_site.U_iso_or_equiv
_atom_site.adp_type
_atom_site.occupancy
_atom_site.fract_xyz
_atom_site.type_symbol
o1 .5505(5) .6374(5) .1605(11) .035(3) Uani 1.00000
[0.5505 0.6374 0.1605] o
o2 .4009(5) .5162(5) .2290(11) .033(3) Uiso 1.00000 [0.4009 0.5162 0.229] o
o3 .2501(5) .5707(5) .6014(13) .043(4) Uani 1.00000 [0.2501 0.5707 0.6014] o
c1 .4170(7) .6930(8) .4954(15) .029(4) Uani 1.00000 [0.417 0.693 0.4954] c
c2 .3145(7) .6704(8) .6425(16) .031(5) Uani 1.00000 [0.3145 0.6704 0.6425] c
c3 .2789(8) .7488(8) .8378(17) .040(5) Uani 1.00000 [0.2789 0.7488 0.8378] c
c4 .3417(9) .8529(8) .8859(18) .045(6) Uani 1.00000 [0.3417 0.8529 0.8859] c
c5 .4445(9) .8778(9) .7425(18) .045(6) Uani 1.00000 [0.4445 0.8778 0.7425] c
c6 .4797(8) .7975(8) .5487(17) .038(5) Uani 1.00000 [0.4797 0.7975 0.5487] c
c7 .4549(7) .6092(7) .2873(16) .029(4) Uani 1.00000 [0.4549 0.6092 0.2873] c
loop_
_atom_site_aniso.label
_atom_site_aniso.U_11
_atom_site_aniso.U_22
_atom_site_aniso.U_33
_atom_site_aniso.U_12
_atom_site_aniso.U_13
_atom_site_aniso.U_23
o1 .029(3) .033(3) .043(3) -.008(3) .017(2) -.007(2)
o2 .029(3) .031(3) .040(3) -.008(3) .015(2) -.010(2)
o3 .033(3) .033(4) .064(4) -.003(3) .018(3) -.007(3)
c1 .028(4) .036(5) .023(4) .000(4) .005(3) -.004(3)
c2 .027(4) .032(5) .035(5) .003(4) .003(3) -.007(3)
c3 .044(5) .041(5) .035(5) .011(5) .003(4) -.010(4)
c4 .057(6) .034(6) .045(6) .014(5) -.006(4) -.010(4)
c5 .057(6) .042(5) .035(5) .011(5) -.002(4) -.010(4)
c6 .044(5) .026(5) .044(6) .003(4) -.002(4) -.005(4)
c7 .029(4) .028(4) .031(5) .005(4) .006(3) -.002(3)
loop_
_refln.index_h
_refln.index_k
_refln.index_l
_refln.F_meas
_refln.F_calc
0 0 3 26.557 23.993
0 1 1 33.109 32.058
1 1 1 9.008 6.604
_cell.reciprocal_angle_gamma 90.00000000000001
_atom_sites_cartn_transform.mat_11 11.518782234023725
_atom_sites_cartn_transform.mat_12 0.0
_atom_sites_cartn_transform.mat_13 0.0
_atom_sites_cartn_transform.mat_21 1.8523614607226397e-15
_atom_sites_cartn_transform.mat_22 11.21
_atom_sites_cartn_transform.mat_23 0.0
_atom_sites_cartn_transform.mat_31 -0.1674987914566007
_atom_sites_cartn_transform.mat_32 6.864145309220915e-16
_atom_sites_cartn_transform.mat_33 4.92
_atom_sites_cartn_transform.matrix [[11.518782234023725 0.0 0.0]
[1.8523614607226397e-15 11.21 0.0]
[-0.1674987914566007 6.864145309220915e-16
4.92]]
_geom.bond_distance_min 0.2
_geom.bond_distance_incr 0.2
loop_
_model_site.label
_model_site.symop
_model_site.fract_xyz
_model_site.Cartn_xyz
_model_site.radius_bond
_model_site.radius_contact
_model_site.index
_model_site.mole_index
o1 1_555 [0.5505 0.6374 0.1605] [6.34108961983006
7.145254000000001
0.6974519153031418] 0.74 1.99
1 1
c7 1_555 [0.4549 0.6092 0.2873] [5.239894038257392 6.829132000000001
1.3373207997663927] 0.77 2.02 2 1
o2 1_555 [0.4009 0.5162 0.229] [4.617879797620111 5.786602000000001
1.0595297345050492] 0.74 1.99 3 1
c1 1_555 [0.417 0.693 0.4954] [4.803332191587893 7.768530000000001
2.3675210039625982] 0.77 2.02 4 1
c2 1_555 [0.3145 0.6704 0.6425] [3.6226570126004614 7.515184000000001
3.1084216300868994] 0.77 2.02 5 1
c6 1_555 [0.4797 0.7975 0.5487] [5.525559837661181 8.939975000000002
2.619254829738269] 0.77 2.02 6 1
o3 1_555 [0.2501 0.5707 0.6014] [2.8808474367293333 6.397547000000001
2.9169965522567045] 0.74 1.99 7 1
c3 1_555 [0.2789 0.7488 0.8378] [3.2125883650692164 8.394048000000002
4.075260587062755] 0.77 2.02 8 1
c5 1_555 [0.4445 0.8778 0.7425] [5.120098703023546 9.840138000000001
3.578646787197542] 0.77 2.02 9 1
c4 1_555 [0.3417 0.8529 0.8859] [3.935967889365907 9.561009
4.30139366295928] 0.77 2.02 10 1
o2 1_555 [0.4009 0.5162 0.229] [4.617879797620111 5.786602000000001
1.0595297345050492] 0.74 1.99 11 2
o3 1_555 [0.2501 0.5707 0.6014] [2.8808474367293333 6.397547000000001
2.9169965522567045] 0.74 1.99 12 3
c1 1_555 [0.417 0.693 0.4954] [4.803332191587893 7.768530000000001
2.3675210039625982] 0.77 2.02 13 4
c2 1_555 [0.3145 0.6704 0.6425] [3.6226570126004614 7.515184000000001
3.1084216300868994] 0.77 2.02 14 5
c3 1_555 [0.2789 0.7488 0.8378] [3.2125883650692164 8.394048000000002
4.075260587062755] 0.77 2.02 15 6
c4 1_555 [0.3417 0.8529 0.8859] [3.935967889365907 9.561009
4.30139366295928] 0.77 2.02 16 7
c5 1_555 [0.4445 0.8778 0.7425] [5.120098703023546 9.840138000000001
3.578646787197542] 0.77 2.02 17 8
c6 1_555 [0.4797 0.7975 0.5487] [5.525559837661181 8.939975000000002
2.619254829738269] 0.77 2.02 18 9
c7 1_555 [0.4549 0.6092 0.2873] [5.239894038257392 6.829132000000001
1.3373207997663927] 0.77 2.02 19 10 ok
testCellVolume (TestPyCIFRW.DicEvalTestCase) ...
CIF_CORE3.0.06 is a DDLm dictionary
Import mode All applied to following frames
['_reflns.limit_k_min', '_geom_torsion.atom_site_label_3', '_geom_angle.atom_site_label_3', '_cell_measurement_refln.index_l', '_atom_type.radius_bond', '_atom_site.label_component_2', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_31', '_diffrn_orient_refln.index_h', '_diffrn_reflns_transf_matrix.33', '_atom_site.label_component_6', '_atom_type_scat.cromer_mann_a4', '_geom_angle.site_symmetry_2', '_geom_bond.site_symmetry_2', '_atom_site_aniso.u_23', '_diffrn_reflns.limit_h_min', '_atom_sites_fract_transform.mat_21', '_geom_hbond.site_symmetry_d', '_atom_site.fract_x', '_atom_sites_cartn_transform.mat_23', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns_transf_matrix.12', '_atom_site.label', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_c', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.u_23_su', '_cell.angle_beta_su', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_33', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_orient_refln.angle_psi', '_atom_type.atomic_number', '_atom_site_aniso.b_13', '_atom_sites_cartn_transform.mat_31', '_display_colour.hue', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.32', '_diffrn_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_type.electron_count', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_1', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_12', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_refln.index_k', '_geom_torsion.site_symmetry_4', '_cell.angle_alpha_su', '_diffrn_refln.angle_theta', '_space_group.name_schoenflies', '_exptl_crystal_appearance.hue', '_atom_type_scat.dispersion_real_cu', '_display_colour.red', '_atom_site_aniso.u_12', '_atom_sites_fract_transform.mat_33', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_y', '_diffrn_orient_refln.angle_kappa', '_atom_site.cartn_z', '_diffrn_refln.counts_peak', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_12', '_exptl_crystal_face.index_k', '_atom_site.label_component_5', '_geom_hbond.site_symmetry_h', '_atom_sites_cartn_transform.mat_11', '_cell.angle_gamma', '_geom_torsion.site_symmetry_2', '_cell.angle_gamma_su', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.11', '_cell.length_a_su', '_diffrn_refln.angle_chi', '_geom_contact.atom_site_label_2', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_x', '_diffrn_refln.angle_psi', '_diffrn_refln.angle_phi', '_exptl_crystal_face.diffr_phi', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_33_su', '_reflns.limit_l_min', '_diffrn_reflns.limit_k_min', '_geom_angle.site_symmetry_1', '_diffrn_refln.index_k', '_reflns.limit_h_min', '_diffrn_orient_refln.index_l', '_reflns.limit_h_max', '_cell.length_c', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_0', '_geom_contact.atom_site_label_1', '_cell_measurement_refln.index_k', '_atom_site_aniso.b_23', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a3', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_22', '_cell.length_a', '_atom_site_aniso.u_22_su', '_display_colour.green', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.mat_11', '_diffrn_reflns_transf_matrix.31', '_atom_site.fract_y_su', '_atom_site_aniso.u_13_su', '_atom_site.label_component_4', '_cell.angle_alpha', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_22_su', '_atom_type.display_colour', '_atom_site_aniso.b_33_su', '_atom_site.cartn_y_su', '_diffrn_refln.counts_total', '_atom_sites_cartn_transform.vec_3', '_atom_sites_fract_transform.mat_32', '_refln.index_l', '_diffrn_orient_refln.angle_chi', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.21', '_geom_hbond.atom_site_label_a', '_diffrn_source.target', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.mat_32', '_cell_measurement_refln.index_h', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_bg_2', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_model_site.display_colour', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c1', '_atom_site.cartn_x_su', '_atom_site.fract_z', '_exptl_crystal_face.diffr_chi', '_diffrn_orient_matrix.ub_33', '_diffrn_orient_matrix.ub_21', '_geom_torsion.atom_site_label_2', '_diffrn_orient_matrix.ub_13', '_model_site.symop', '_atom_site_aniso.b_22', '_cell.length_b', '_space_group.name_h-m_ref', '_geom_angle.site_symmetry_3', '_diffrn_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.index_h', '_diffrn_orient_matrix.ub_12', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site_aniso.b_11_su', '_cell.length_c_su', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_11', '_geom_torsion.site_symmetry_1', '_atom_sites_fract_transform.vec_1', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_h_max', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.diffr_kappa', '_exptl_crystal_face.index_l', '_atom_sites_cartn_transform.mat_33', '_atom_site.cartn_z_su', '_atom_site_aniso.u_22', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_x_su', '_atom_type_scat.cromer_mann_b1', '_geom_bond.site_symmetry_1', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.b_23_su', '_geom_torsion.atom_site_label_4', '_diffrn_standard_refln.index_k', '_atom_type_scat.hi_ang_fox_c3', '_atom_type_scat.dispersion_imag_mo', '_cell.length_b_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_reflns_transf_matrix.22', '_geom_hbond.atom_site_label_h', '_reflns.limit_k_max', '_refln.index_h', '_exptl_crystal_face.diffr_psi', '_reflns.limit_l_max', '_atom_site_aniso.u_12_su', '_atom_site_aniso.b_12', '_refln.index_k', '_geom_angle.atom_site_label_1', '_atom_type.atomic_mass', '_diffrn_refln.index_l', '_atom_site_aniso.b_12_su', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.hi_ang_fox_c0']
TEMPL_ATTR1.4.08 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_attr.cif to cached dictionaries
COM_VAL1.4.05 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_enum.cif to cached dictionaries
Loopable cats:['geom_torsion', 'diffrn_standard_refln', 'audit_author', 'diffrn_radiation_wavelength', 'atom_type', 'journal_index', 'space_group_symop', 'publ_contact_author', 'diffrn_reflns_class', 'citation_author', 'valence_param', 'geom_contact', 'citation', 'geom_bond', 'diffrn_orient_refln', 'model_site', 'publ_author', 'space_group_wyckoff', 'diffrn_attenuator', 'publ_body', 'valence_ref', 'space_group_generator', 'chemical_conn_bond', 'reflns_class', 'atom_site_aniso', 'atom_type_scat', 'geom_hbond', 'audit_link', 'display_colour', 'refine_ls_class', 'atom_site', 'diffrn_refln', 'citation_editor', 'exptl_crystal_face', 'reflns_scale', 'audit_contact_author', 'chemical_conn_atom', 'diffrn_scale_group', 'geom_angle', 'refln', 'publ_manuscript_incl_extra', 'cell_measurement_refln', 'reflns_shell']
Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']}
Expansion cat/obj values: {('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su']}
Keys for categories{'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_author': [['_audit_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'space_group_symop': [['_space_group_symop.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'valence_param': [['_valence_param.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation': [['_citation.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'publ_author': [['_publ_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_body': [['_publ_body.label']], 'valence_ref': [['_valence_ref.id']], 'space_group_generator': [['_space_group_generator.key']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_link': [['_audit_link.block_code']], 'display_colour': [['_display_colour.hue']], 'refine_ls_class': [['_refine_ls_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'audit_contact_author': [['_audit_contact_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']]}
Doing full dictionary initialisation
Target id: geom_torsion
Syntax error at position 1410, line 12695 token =, value =
Surrounding text: .atom_site_label_1 = m1.label
.atom_site_label_2 *= m2.label
.atom_site_label_3 = m3.label
Syntax error in method for geom_torsion; leaving as is
("<class 'SyntaxError'>", 'SyntaxError()')
File "/<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel
meth_ast = parser.parse(drel_expr+"\n",lexer=lexer)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse
return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack
tok = call_errorfunc(self.errorfunc, errtoken, self)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc
r = errorfunc(token)
File "/<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error
raise SyntaxError
None
Target id: _cell.orthogonal_matrix
Found explicit loop category alias: c for cell
Target id: _cell.reciprocal_length_b
Target id: _display_colour.rgb
Found explicit loop category alias: c for display_colour
Target id: _cell.vector_a
Target id: _geom_hbond.distance_ha
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _cell.reciprocal_vector_c
Found explicit loop category alias: c for cell
Target id: _space_group_symop.r
Target id: _refln.b_calc
Target id: _geom_hbond.angle_dha
Found explicit loop category alias: a for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _atom_sites_fract_transform.matrix
Found explicit loop category alias: a for atom_sites_fract_transform
Target id: _atom_site.type_symbol
Target id: atom_type
WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods)
typelist = list()
__pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_1', '_atom_site.restraints', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_23_su', '_atom_site.B_iso_or_equiv', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.label_component_2', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site.label_component_4', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_y', '_atom_site.Cartn_z_su', '_atom_site.type_symbol', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.label', '_atom_site.label_component_5', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.fract_xyz', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11_su', '_atom_site.description', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.occupancy_su', '_atom_site.disorder_assembly', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11', '_atom_site.constraints', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_22_su', '_atom_site.site_symmetry_order', '_atom_site.attached_hydrogens', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.occupancy', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_atom_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile)
if type not in typelist:
typelist = drel_runtime.aug_append(typelist,type)
for type in copy(typelist):
__dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]})
__dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']})
Target id: _space_group_symop.seitz_matrix
Target id: _atom_sites_cartn_transform.mat_23
Target id: _atom_type.radius_contact
Target id: _diffrn_orient_matrix.ubij
Found explicit loop category alias: o for diffrn_orient_matrix
Target id: _diffrn_orient_refln.hkl
Found explicit loop category alias: a for diffrn_orient_refln
Target id: _cell.vector_c
Target id: _cell.convert_uiso_to_uij
Found explicit loop category alias: c for cell
Target id: _geom_hbond.distance_da
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refln.hkl
Found explicit loop category alias: r for refln
Target id: _diffrn_reflns_transf_matrix.tij
Found explicit loop category alias: t for diffrn_reflns_transf_matrix
Target id: _diffrn_reflns.limit_max
Found explicit loop category alias: t for diffrn_reflns
Target id: _atom_sites_cartn_transform.mat_31
Target id: _refln.d_spacing
Target id: _refln.intensity_calc
Target id: _cell.reciprocal_angle_alpha
Found explicit loop category alias: c for cell
Target id: _refln.b_meas
Target id: _cell.vector_b
Target id: geom_contact
WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods)
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr'])
rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for __pi2 in __loop_range2:
if ciffile["_model_site.symop"][__pi2]!='1_555':
continue
radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2])
radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2])
label = ciffile["_model_site.label"][__pi2]
__pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_space_group_symop.id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range3 = range(len(ciffile[__pycitems[0]]))
for ns in __loop_range3:
axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns])
for i in range(drel_runtime.drel_dot(-1,2),2+1,1):
for j in range(drel_runtime.drel_dot(-1,2),2+1,1):
for k in range(drel_runtime.drel_dot(-1,2),2+1,1):
tran = list( StarList([i,j,k]))
bxyz = drel_runtime.drel_add(axyz,tran)
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz)
d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1]))
if d<radb or d>radc:
continue
__dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]})
__dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]})
__dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]})
__dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]})
__dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]})
Target id: _atom_type_scat.cromer_mann_coeffs
Found explicit loop category alias: t for atom_type_scat
Target id: _atom_sites_fract_transform.vector
Found explicit loop category alias: t for atom_sites_fract_transform
Target id: _exptl_crystal.colour
Target id: geom_bond
WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods)
dmin = ciffile['_geom.bond_distance_min']
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for i in __loop_range1:
rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for j in __loop_range2:
if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]:
continue
d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j]))
if d<dmin or d>(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])):
continue
__dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]})
__dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]})
__dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]})
__dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]})
__dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]})
Target id: _atom_type.key
Target id: model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Found category used as item tag: subscribing
Set sub_subject to atom_type
WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods)
atomlist = list()
__pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_1', '_atom_site.restraints', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_23_su', '_atom_site.B_iso_or_equiv', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.label_component_2', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site.label_component_4', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_y', '_atom_site.Cartn_z_su', '_atom_site.type_symbol', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.label', '_atom_site.label_component_5', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.fract_xyz', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11_su', '_atom_site.description', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.occupancy_su', '_atom_site.disorder_assembly', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11', '_atom_site.constraints', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_22_su', '_atom_site.site_symmetry_order', '_atom_site.attached_hydrogens', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.occupancy', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_atom_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
axyz = ciffile["_atom_site.fract_xyz"][__pi1]
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz)
radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond')
radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact')
ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"])
atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0]))
molelist = list()
dmin = ciffile['_geom.bond_distance_min']
m = 0
n = 0
for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist):
if m1!=0:
continue
m = drel_runtime.aug_add(m,1)
n = drel_runtime.aug_add(n,1)
molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m]))
atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m]))
while True:
connect = "no"
for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist):
if m2!=m:
continue
for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist):
dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_space_group_symop.id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for ns in __loop_range2:
axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns])
bxyz,tran = Closest( axyz,a2,ciffile)
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz)
d = numpy.linalg.norm( numpy.subtract(cxyz,c2))
if d>dmin and d<dmax:
ls = list( [ls3[0],Symop( drel_runtime.drel_add(ns,1),tran,ciffile)])
if ls not in drel_runtime.drel_strip( molelist,0):
n = drel_runtime.aug_add(n,1)
molelist = drel_runtime.aug_append(molelist,StarList([ls,bxyz,cxyz,rb3,rc3,n,m]))
atomlist = drel_runtime.aug_remove(atomlist,StarList([ls3,a3,c3,rb3,rc3,m]))
connect = "yes"
if connect=="no":
break
for ls,ax,cx,rb,rc,n,m in copy(molelist):
__dreltarget.update({'_model_site.label':__dreltarget.get('_model_site.label',[])+[ls[0]]})
__dreltarget.update({'_model_site.symop':__dreltarget.get('_model_site.symop',[])+[ls[1]]})
__dreltarget.update({'_model_site.fract_xyz':__dreltarget.get('_model_site.fract_xyz',[])+[ax]})
__dreltarget.update({'_model_site.Cartn_xyz':__dreltarget.get('_model_site.Cartn_xyz',[])+[cx]})
__dreltarget.update({'_model_site.radius_bond':__dreltarget.get('_model_site.radius_bond',[])+[rb]})
__dreltarget.update({'_model_site.radius_contact':__dreltarget.get('_model_site.radius_contact',[])+[rc]})
__dreltarget.update({'_model_site.index':__dreltarget.get('_model_site.index',[])+[n]})
__dreltarget.update({'_model_site.mole_index':__dreltarget.get('_model_site.mole_index',[])+[m]})
Target id: _atom_type.number_in_cell
Found explicit loop category alias: t for atom_type
Target id: _cell.reciprocal_length_a
Target id: _atom_type_scat.hi_ang_fox_coeffs
Found explicit loop category alias: t for atom_type_scat
Target id: _cell.reciprocal_angle_gamma
Found explicit loop category alias: c for cell
Target id: _atom_sites_cartn_transform.mat_12
Target id: _atom_sites_cartn_transform.matrix
Target id: _atom_sites_cartn_transform.mat_11
Target id: _refine_ls.r_factor_all
Target id: _atom_site_aniso.matrix_b
Found explicit loop category alias: a for atom_site_aniso
Target id: _space_group.crystal_system
Target id: _atom_type_scat.dispersion_real
Found explicit loop category alias: q for atom_type_scat
Target id: _geom_hbond.distance_dh
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _model_site.adp_matrix_beta
Found explicit loop category alias: m for model_site
Set sub_subject to atom_site
Set sub_subject to space_group_symop
Target id: _refine_ls.f_calc_precision
Target id: _model_site.type_symbol
Target id: _cell.reciprocal_vector_b
Found explicit loop category alias: c for cell
Target id: _refln.f_calc
Target id: _cell.reciprocal_vector_a
Found explicit loop category alias: c for cell
Target id: _atom_site_aniso.type_symbol
Target id: _diffrn_reflns.limit_min
Found explicit loop category alias: t for diffrn_reflns
Target id: _geom_angle.value
Found explicit loop category alias: a for geom_angle
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _model_site.cartn_xyz
Found explicit loop category alias: m for model_site
Target id: _atom_sites_cartn_transform.mat_21
Target id: _space_group_symop.t
Target id: _reflns.limit_min
Found explicit loop category alias: t for reflns
Target id: _cell.reciprocal_angle_beta
Found explicit loop category alias: c for cell
Target id: _refln.f_meas_su
Target id: _model_site.adp_eigen_system
Target id: _model_site.radius_bond
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Target id: _atom_site.fract_xyz
Found explicit loop category alias: a for atom_site
Target id: _refln.f_squared_calc
Target id: _cell_measurement_refln.hkl
Found explicit loop category alias: c for cell_measurement_refln
Target id: _atom_sites_cartn_transform.mat_13
Target id: _refine_diff.density_rms
Target id: _refln.f_meas
Target id: _atom_sites_cartn_transform.mat_32
Target id: _exptl_crystal_face.hkl
Found explicit loop category alias: f for exptl_crystal_face
Target id: _cell.reciprocal_metric_tensor
Found explicit loop category alias: c for cell
Target id: _atom_site_aniso.matrix_u
Found explicit loop category alias: a for atom_site_aniso
Target id: _space_group.multiplicity
Target id: _cell.atomic_mass
Target id: _refln.f_complex
Found explicit loop category alias: r for refln
Found category used as item tag: subscribing
Set sub_subject to atom_type_scat
Target id: _cell.reciprocal_orthogonal_matrix
Target id: _refln.a_meas
Target id: _refln.a_calc
Target id: _space_group_symop.id
Target id: _reflns_shell.d_res_limits
Found explicit loop category alias: s for reflns_shell
Target id: _atom_sites_cartn_transform.mat_22
Target id: _atom_type_scat.dispersion_imag
Found explicit loop category alias: q for atom_type_scat
Target id: _model_site.radius_contact
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Target id: _cell.reciprocal_length_c
Target id: _exptl_crystal.density_diffrn
Target id: _atom_site.cartn_xyz
Found explicit loop category alias: a for atom_site
Target id: _geom_contact.distance
Found explicit loop category alias: c for geom_contact
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refine_diff.density_min
Target id: _refln.form_factor_table
Found explicit loop category alias: r for refln
Target id: _refln.f_squared_meas
Target id: _atom_sites_cartn_transform.mat_33
Target id: _cell.convert_uij_to_betaij
Found explicit loop category alias: c for cell
Target id: _diffrn_refln.hkl
Found explicit loop category alias: a for diffrn_refln
Target id: geom_angle
WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods)
dmin = ciffile['_geom.bond_distance_min']
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for i in __loop_range1:
rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for j in __loop_range2:
if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]:
continue
v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i])
d1 = numpy.linalg.norm( v1)
if d1<dmin or d1>(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])):
continue
rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range3 = range(len(ciffile[__pycitems[0]]))
__loop_range3 = [a for a in __loop_range3 if a > j]
for k in __loop_range3:
if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]:
continue
v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i])
d2 = numpy.linalg.norm( v2)
if d2<dmin or d2>(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])):
continue
angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2)))))
__dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]})
__dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]})
__dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]})
__dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]})
__dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]})
__dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]})
__dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]})
__dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]})
Target id: _refln.sin_theta_over_lambda
Found explicit loop category alias: r for refln
Target id: _atom_type_scat.dispersion
Found explicit loop category alias: s for atom_type_scat
Target id: _cell.metric_tensor
Found explicit loop category alias: c for cell
Target id: _atom_sites_cartn_transform.vector
Target id: _model_site.fract_xyz
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refln.f_squared_meas_su
Target id: _reflns.limit_max
Found explicit loop category alias: t for reflns
Target id: _geom_bond.distance
Found explicit loop category alias: b for geom_bond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _atom_site.site_symmetry_multiplicity
Found explicit loop category alias: a for atom_site
Target id: _refine_diff.density_max
Target id: _exptl_crystal.f_000
Target id: _space_group_symop.rt
Target id: _refln.phase_calc
Target id: _diffrn_standard_refln.hkl
Found explicit loop category alias: d for diffrn_standard_refln
Target id: _atom_site.tensor_beta
Found explicit loop category alias: a for atom_site
Target id: _cell.volume
Found explicit loop category alias: c for cell
Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"]
Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }']
Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"]
Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }']
Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"]
Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }']
Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"]
WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods)
def AtomType (s,ciffile):
m = len( s)
n = 1
if m>1 and s[1] not in '0123456789':
n = 2
if m>2 and s[2] in '+-':
n = 3
if m>3 and s[3] in '+-':
n = 4
AtomType = s[0:n]
return AtomType
WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods)
def Closest (v,w,ciffile):
d = numpy.subtract(v,w)
t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d))
Closest = list( [drel_runtime.drel_add(v,t),t])
return Closest
WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods)
def Symop (n,t,ciffile):
d = drel_runtime.drel_add(t,5)
Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2]))
return Symop
Set sub_subject to space_group_symop
WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods)
def SymEquiv (c,x,ciffile):
s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop')
SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile))
return SymEquiv
WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods)
def SymKey (s,ciffile):
if s=='.':
n = 1
else:
n = int( s[0])
SymKey = n
return SymKey
WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods)
def SeitzFromJones (j,ciffile):
joneschrs = "123456xyz/,+- "
s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64')
axis = 0
sign = 1
inum = 0
for i in range(0,numpy.subtract(len( j),1)+1,1):
c = j[i]
if c not in joneschrs:
print( 'illegal char in symmetry xyz')
if c==' ':
continue
if c==',':
axis = drel_runtime.aug_add(axis,1)
inum = 0
sign = 1
elif c=='+':
sign = drel_runtime.drel_dot(+1,1)
elif c=='-':
sign = drel_runtime.drel_dot(-1,1)
elif c=='x':
s[axis,0] = sign
elif c=='y':
s[axis,1] = sign
elif c=='z':
s[axis,2] = sign
else:
if inum==0:
m = int( c)
if inum==1 and c!='/':
print( 'illegal num in symmetry xyz')
if inum==2:
n = int( c)
if n==5:
print( 'illegal translation in symmetry xyz')
s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1]
sign = 1
inum = drel_runtime.aug_add(inum,1)
SeitzFromJones = s
return SeitzFromJones
WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods)
def SymLat (s,ciffile):
if s[0]==' ':
v = StarList([5,5,5])
else:
v = StarList([int( s[2]),int( s[3]),int( s[4])])
SymLat = numpy.subtract(v,5)
return SymLat
_cell.volume: is_value False provide_value False value '635.3'
All recursive calls will set allow_defaults to False
Recursion watch: call stack: ['_cell.volume']
Aliases for _cell.volume: [('_cell.volume', ['_cell.volume', '_cell_volume'])]
Executing function for _cell.volume:
Recursion watch: call stack: ['_cell.volume', '_cell.vector_a']
Aliases for _cell.vector_a: []
Executing function for _cell.vector_a:
Recursion watch: call stack: ['_cell.volume', '_cell.vector_a', '_cell.orthogonal_matrix']
Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])]
Executing function for _cell.orthogonal_matrix:
_cell.length_a: is_value False provide_value True value '11.520(12)'
_cell.angle_beta: is_value False provide_value True value '90.8331(5)'
Multiply 11.52 and 0.9998942911478927
Recursion watch: call stack: ['_cell.volume', '_cell.vector_a', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma']
Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])]
Executing function for _cell.reciprocal_angle_gamma:
_cell.angle_alpha: is_value False provide_value True value '90.00000'
_cell.angle_beta: is_value False provide_value True value '90.8331(5)'
Multiply 6.123233995736766e-17 and -0.014539825647274367
_cell.angle_gamma: is_value False provide_value True value '90.00000'
_cell.angle_alpha: is_value False provide_value True value '90.00000'
_cell.angle_beta: is_value False provide_value True value '90.8331(5)'
Multiply 1.0 and 0.9998942911478927
Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001
Multiply 11.518782234023725 and 1.0
_cell.length_a: is_value False provide_value True value '11.520(12)'
Multiply -1 and 11.52
_cell.angle_beta: is_value False provide_value True value '90.8331(5)'
Multiply -11.52 and 0.9998942911478927
_cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001
Multiply -11.518782234023725 and -1.6081226496766364e-16
_cell.length_b: is_value False provide_value True value '11.210(11)'
_cell.angle_alpha: is_value False provide_value True value '90.00000'
Multiply 11.21 and 1.0
_cell.length_a: is_value False provide_value True value '11.520(12)'
_cell.angle_beta: is_value False provide_value True value '90.8331(5)'
Multiply 11.52 and -0.014539825647274367
_cell.length_b: is_value False provide_value True value '11.210(11)'
_cell.angle_alpha: is_value False provide_value True value '90.00000'
Multiply 11.21 and 6.123233995736766e-17
_cell.length_c: is_value False provide_value True value '4.920(5)'
ok
testDensity (TestPyCIFRW.DicEvalTestCase) ... Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[1., 0., 0.]])
Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01])
Recursion watch: call stack: ['_cell.volume', '_cell.vector_b']
Aliases for _cell.vector_b: []
Executing function for _cell.vector_b:
_cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 1., 0.]])
Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16])
Recursion watch: call stack: ['_cell.volume', '_cell.vector_c']
Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])]
Executing function for _cell.vector_c:
_cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]])
Set _cell.vector_c to derived value array([0. , 0. , 4.92])
Multiply array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) and array([55.1532, 0. , 0. ])
Set _cell.volume to derived value 635.2977003095574
Result: 635.2977003095574 Target: '635.3'
CIF_CORE3.0.06 is a DDLm dictionary
Import mode All applied to following frames
['_reflns.limit_k_min', '_geom_torsion.atom_site_label_3', '_geom_angle.atom_site_label_3', '_cell_measurement_refln.index_l', '_atom_type.radius_bond', '_atom_site.label_component_2', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_31', '_diffrn_orient_refln.index_h', '_diffrn_reflns_transf_matrix.33', '_atom_site.label_component_6', '_atom_type_scat.cromer_mann_a4', '_geom_angle.site_symmetry_2', '_geom_bond.site_symmetry_2', '_atom_site_aniso.u_23', '_diffrn_reflns.limit_h_min', '_atom_sites_fract_transform.mat_21', '_geom_hbond.site_symmetry_d', '_atom_site.fract_x', '_atom_sites_cartn_transform.mat_23', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns_transf_matrix.12', '_atom_site.label', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_c', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.u_23_su', '_cell.angle_beta_su', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_33', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_orient_refln.angle_psi', '_atom_type.atomic_number', '_atom_site_aniso.b_13', '_atom_sites_cartn_transform.mat_31', '_display_colour.hue', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.32', '_diffrn_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_type.electron_count', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_1', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_12', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_refln.index_k', '_geom_torsion.site_symmetry_4', '_cell.angle_alpha_su', '_diffrn_refln.angle_theta', '_space_group.name_schoenflies', '_exptl_crystal_appearance.hue', '_atom_type_scat.dispersion_real_cu', '_display_colour.red', '_atom_site_aniso.u_12', '_atom_sites_fract_transform.mat_33', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_y', '_diffrn_orient_refln.angle_kappa', '_atom_site.cartn_z', '_diffrn_refln.counts_peak', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_12', '_exptl_crystal_face.index_k', '_atom_site.label_component_5', '_geom_hbond.site_symmetry_h', '_atom_sites_cartn_transform.mat_11', '_cell.angle_gamma', '_geom_torsion.site_symmetry_2', '_cell.angle_gamma_su', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.11', '_cell.length_a_su', '_diffrn_refln.angle_chi', '_geom_contact.atom_site_label_2', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_x', '_diffrn_refln.angle_psi', '_diffrn_refln.angle_phi', '_exptl_crystal_face.diffr_phi', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_33_su', '_reflns.limit_l_min', '_diffrn_reflns.limit_k_min', '_geom_angle.site_symmetry_1', '_diffrn_refln.index_k', '_reflns.limit_h_min', '_diffrn_orient_refln.index_l', '_reflns.limit_h_max', '_cell.length_c', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_0', '_geom_contact.atom_site_label_1', '_cell_measurement_refln.index_k', '_atom_site_aniso.b_23', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a3', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_22', '_cell.length_a', '_atom_site_aniso.u_22_su', '_display_colour.green', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.mat_11', '_diffrn_reflns_transf_matrix.31', '_atom_site.fract_y_su', '_atom_site_aniso.u_13_su', '_atom_site.label_component_4', '_cell.angle_alpha', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_22_su', '_atom_type.display_colour', '_atom_site_aniso.b_33_su', '_atom_site.cartn_y_su', '_diffrn_refln.counts_total', '_atom_sites_cartn_transform.vec_3', '_atom_sites_fract_transform.mat_32', '_refln.index_l', '_diffrn_orient_refln.angle_chi', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.21', '_geom_hbond.atom_site_label_a', '_diffrn_source.target', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.mat_32', '_cell_measurement_refln.index_h', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_bg_2', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_model_site.display_colour', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c1', '_atom_site.cartn_x_su', '_atom_site.fract_z', '_exptl_crystal_face.diffr_chi', '_diffrn_orient_matrix.ub_33', '_diffrn_orient_matrix.ub_21', '_geom_torsion.atom_site_label_2', '_diffrn_orient_matrix.ub_13', '_model_site.symop', '_atom_site_aniso.b_22', '_cell.length_b', '_space_group.name_h-m_ref', '_geom_angle.site_symmetry_3', '_diffrn_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.index_h', '_diffrn_orient_matrix.ub_12', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site_aniso.b_11_su', '_cell.length_c_su', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_11', '_geom_torsion.site_symmetry_1', '_atom_sites_fract_transform.vec_1', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_h_max', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.diffr_kappa', '_exptl_crystal_face.index_l', '_atom_sites_cartn_transform.mat_33', '_atom_site.cartn_z_su', '_atom_site_aniso.u_22', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_x_su', '_atom_type_scat.cromer_mann_b1', '_geom_bond.site_symmetry_1', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.b_23_su', '_geom_torsion.atom_site_label_4', '_diffrn_standard_refln.index_k', '_atom_type_scat.hi_ang_fox_c3', '_atom_type_scat.dispersion_imag_mo', '_cell.length_b_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_reflns_transf_matrix.22', '_geom_hbond.atom_site_label_h', '_reflns.limit_k_max', '_refln.index_h', '_exptl_crystal_face.diffr_psi', '_reflns.limit_l_max', '_atom_site_aniso.u_12_su', '_atom_site_aniso.b_12', '_refln.index_k', '_geom_angle.atom_site_label_1', '_atom_type.atomic_mass', '_diffrn_refln.index_l', '_atom_site_aniso.b_12_su', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.hi_ang_fox_c0']
TEMPL_ATTR1.4.08 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_attr.cif to cached dictionaries
COM_VAL1.4.05 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_enum.cif to cached dictionaries
Loopable cats:['geom_torsion', 'diffrn_standard_refln', 'audit_author', 'diffrn_radiation_wavelength', 'atom_type', 'journal_index', 'space_group_symop', 'publ_contact_author', 'diffrn_reflns_class', 'citation_author', 'valence_param', 'geom_contact', 'citation', 'geom_bond', 'diffrn_orient_refln', 'model_site', 'publ_author', 'space_group_wyckoff', 'diffrn_attenuator', 'publ_body', 'valence_ref', 'space_group_generator', 'chemical_conn_bond', 'reflns_class', 'atom_site_aniso', 'atom_type_scat', 'geom_hbond', 'audit_link', 'display_colour', 'refine_ls_class', 'atom_site', 'diffrn_refln', 'citation_editor', 'exptl_crystal_face', 'reflns_scale', 'audit_contact_author', 'chemical_conn_atom', 'diffrn_scale_group', 'geom_angle', 'refln', 'publ_manuscript_incl_extra', 'cell_measurement_refln', 'reflns_shell']
Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']}
Expansion cat/obj values: {('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su']}
Keys for categories{'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_author': [['_audit_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'space_group_symop': [['_space_group_symop.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'valence_param': [['_valence_param.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation': [['_citation.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'publ_author': [['_publ_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_body': [['_publ_body.label']], 'valence_ref': [['_valence_ref.id']], 'space_group_generator': [['_space_group_generator.key']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_link': [['_audit_link.block_code']], 'display_colour': [['_display_colour.hue']], 'refine_ls_class': [['_refine_ls_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'audit_contact_author': [['_audit_contact_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']]}
Doing full dictionary initialisation
Target id: geom_torsion
Syntax error at position 1410, line 18749 token =, value =
Surrounding text: .atom_site_label_1 = m1.label
.atom_site_label_2 *= m2.label
.atom_site_label_3 = m3.label
Syntax error in method for geom_torsion; leaving as is
("<class 'SyntaxError'>", 'SyntaxError()')
File "/<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel
meth_ast = parser.parse(drel_expr+"\n",lexer=lexer)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse
return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack
tok = call_errorfunc(self.errorfunc, errtoken, self)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc
r = errorfunc(token)
File "/<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error
raise SyntaxError
None
Target id: _cell.orthogonal_matrix
Found explicit loop category alias: c for cell
Target id: _cell.reciprocal_length_b
Target id: _display_colour.rgb
Found explicit loop category alias: c for display_colour
Target id: _cell.vector_a
Target id: _geom_hbond.distance_ha
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _cell.reciprocal_vector_c
Found explicit loop category alias: c for cell
Target id: _space_group_symop.r
Target id: _refln.b_calc
Target id: _geom_hbond.angle_dha
Found explicit loop category alias: a for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _atom_sites_fract_transform.matrix
Found explicit loop category alias: a for atom_sites_fract_transform
Target id: _atom_site.type_symbol
Target id: atom_type
WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods)
typelist = list()
__pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_1', '_atom_site.restraints', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_23_su', '_atom_site.B_iso_or_equiv', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.label_component_2', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site.label_component_4', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_y', '_atom_site.Cartn_z_su', '_atom_site.type_symbol', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.label', '_atom_site.label_component_5', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.fract_xyz', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11_su', '_atom_site.description', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.occupancy_su', '_atom_site.disorder_assembly', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11', '_atom_site.constraints', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_22_su', '_atom_site.site_symmetry_order', '_atom_site.attached_hydrogens', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.occupancy', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_atom_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile)
if type not in typelist:
typelist = drel_runtime.aug_append(typelist,type)
for type in copy(typelist):
__dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]})
__dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']})
Target id: _space_group_symop.seitz_matrix
Target id: _atom_sites_cartn_transform.mat_23
Target id: _atom_type.radius_contact
Target id: _diffrn_orient_matrix.ubij
Found explicit loop category alias: o for diffrn_orient_matrix
Target id: _diffrn_orient_refln.hkl
Found explicit loop category alias: a for diffrn_orient_refln
Target id: _cell.vector_c
Target id: _cell.convert_uiso_to_uij
Found explicit loop category alias: c for cell
Target id: _geom_hbond.distance_da
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refln.hkl
Found explicit loop category alias: r for refln
Target id: _diffrn_reflns_transf_matrix.tij
Found explicit loop category alias: t for diffrn_reflns_transf_matrix
Target id: _diffrn_reflns.limit_max
Found explicit loop category alias: t for diffrn_reflns
Target id: _atom_sites_cartn_transform.mat_31
Target id: _refln.d_spacing
Target id: _refln.intensity_calc
Target id: _cell.reciprocal_angle_alpha
Found explicit loop category alias: c for cell
Target id: _refln.b_meas
Target id: _cell.vector_b
Target id: geom_contact
WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods)
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr'])
rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for __pi2 in __loop_range2:
if ciffile["_model_site.symop"][__pi2]!='1_555':
continue
radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2])
radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2])
label = ciffile["_model_site.label"][__pi2]
__pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_space_group_symop.id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range3 = range(len(ciffile[__pycitems[0]]))
for ns in __loop_range3:
axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns])
for i in range(drel_runtime.drel_dot(-1,2),2+1,1):
for j in range(drel_runtime.drel_dot(-1,2),2+1,1):
for k in range(drel_runtime.drel_dot(-1,2),2+1,1):
tran = list( StarList([i,j,k]))
bxyz = drel_runtime.drel_add(axyz,tran)
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz)
d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1]))
if d<radb or d>radc:
continue
__dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]})
__dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]})
__dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]})
__dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]})
__dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]})
Target id: _atom_type_scat.cromer_mann_coeffs
Found explicit loop category alias: t for atom_type_scat
Target id: _atom_sites_fract_transform.vector
Found explicit loop category alias: t for atom_sites_fract_transform
Target id: _exptl_crystal.colour
Target id: geom_bond
WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods)
dmin = ciffile['_geom.bond_distance_min']
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for i in __loop_range1:
rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for j in __loop_range2:
if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]:
continue
d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j]))
if d<dmin or d>(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])):
continue
__dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]})
__dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]})
__dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]})
__dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]})
__dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]})
Target id: _atom_type.key
Target id: model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Found category used as item tag: subscribing
Set sub_subject to atom_type
WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods)
atomlist = list()
__pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_1', '_atom_site.restraints', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_23_su', '_atom_site.B_iso_or_equiv', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.label_component_2', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site.label_component_4', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_y', '_atom_site.Cartn_z_su', '_atom_site.type_symbol', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.label', '_atom_site.label_component_5', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.fract_xyz', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11_su', '_atom_site.description', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.occupancy_su', '_atom_site.disorder_assembly', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11', '_atom_site.constraints', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_22_su', '_atom_site.site_symmetry_order', '_atom_site.attached_hydrogens', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.occupancy', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_atom_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
axyz = ciffile["_atom_site.fract_xyz"][__pi1]
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz)
radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond')
radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact')
ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"])
atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0]))
molelist = list()
dmin = ciffile['_geom.bond_distance_min']
m = 0
n = 0
for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist):
if m1!=0:
continue
m = drel_runtime.aug_add(m,1)
n = drel_runtime.aug_add(n,1)
molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m]))
atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m]))
while True:
connect = "no"
for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist):
if m2!=m:
continue
for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist):
dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_space_group_symop.id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for ns in __loop_range2:
axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns])
bxyz,tran = Closest( axyz,a2,ciffile)
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz)
d = numpy.linalg.norm( numpy.subtract(cxyz,c2))
if d>dmin and d<dmax:
ls = list( [ls3[0],Symop( drel_runtime.drel_add(ns,1),tran,ciffile)])
if ls not in drel_runtime.drel_strip( molelist,0):
n = drel_runtime.aug_add(n,1)
molelist = drel_runtime.aug_append(molelist,StarList([ls,bxyz,cxyz,rb3,rc3,n,m]))
atomlist = drel_runtime.aug_remove(atomlist,StarList([ls3,a3,c3,rb3,rc3,m]))
connect = "yes"
if connect=="no":
break
for ls,ax,cx,rb,rc,n,m in copy(molelist):
__dreltarget.update({'_model_site.label':__dreltarget.get('_model_site.label',[])+[ls[0]]})
__dreltarget.update({'_model_site.symop':__dreltarget.get('_model_site.symop',[])+[ls[1]]})
__dreltarget.update({'_model_site.fract_xyz':__dreltarget.get('_model_site.fract_xyz',[])+[ax]})
__dreltarget.update({'_model_site.Cartn_xyz':__dreltarget.get('_model_site.Cartn_xyz',[])+[cx]})
__dreltarget.update({'_model_site.radius_bond':__dreltarget.get('_model_site.radius_bond',[])+[rb]})
__dreltarget.update({'_model_site.radius_contact':__dreltarget.get('_model_site.radius_contact',[])+[rc]})
__dreltarget.update({'_model_site.index':__dreltarget.get('_model_site.index',[])+[n]})
__dreltarget.update({'_model_site.mole_index':__dreltarget.get('_model_site.mole_index',[])+[m]})
Target id: _atom_type.number_in_cell
Found explicit loop category alias: t for atom_type
Target id: _cell.reciprocal_length_a
Target id: _atom_type_scat.hi_ang_fox_coeffs
Found explicit loop category alias: t for atom_type_scat
Target id: _cell.reciprocal_angle_gamma
Found explicit loop category alias: c for cell
Target id: _atom_sites_cartn_transform.mat_12
Target id: _atom_sites_cartn_transform.matrix
Target id: _atom_sites_cartn_transform.mat_11
Target id: _refine_ls.r_factor_all
Target id: _atom_site_aniso.matrix_b
Found explicit loop category alias: a for atom_site_aniso
Target id: _space_group.crystal_system
Target id: _atom_type_scat.dispersion_real
Found explicit loop category alias: q for atom_type_scat
Target id: _geom_hbond.distance_dh
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _model_site.adp_matrix_beta
Found explicit loop category alias: m for model_site
Set sub_subject to atom_site
Set sub_subject to space_group_symop
Target id: _refine_ls.f_calc_precision
Target id: _model_site.type_symbol
Target id: _cell.reciprocal_vector_b
Found explicit loop category alias: c for cell
Target id: _refln.f_calc
Target id: _cell.reciprocal_vector_a
Found explicit loop category alias: c for cell
Target id: _atom_site_aniso.type_symbol
Target id: _diffrn_reflns.limit_min
Found explicit loop category alias: t for diffrn_reflns
Target id: _geom_angle.value
Found explicit loop category alias: a for geom_angle
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _model_site.cartn_xyz
Found explicit loop category alias: m for model_site
Target id: _atom_sites_cartn_transform.mat_21
Target id: _space_group_symop.t
Target id: _reflns.limit_min
Found explicit loop category alias: t for reflns
Target id: _cell.reciprocal_angle_beta
Found explicit loop category alias: c for cell
Target id: _refln.f_meas_su
Target id: _model_site.adp_eigen_system
Target id: _model_site.radius_bond
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Target id: _atom_site.fract_xyz
Found explicit loop category alias: a for atom_site
Target id: _refln.f_squared_calc
Target id: _cell_measurement_refln.hkl
Found explicit loop category alias: c for cell_measurement_refln
Target id: _atom_sites_cartn_transform.mat_13
Target id: _refine_diff.density_rms
Target id: _refln.f_meas
Target id: _atom_sites_cartn_transform.mat_32
Target id: _exptl_crystal_face.hkl
Found explicit loop category alias: f for exptl_crystal_face
Target id: _cell.reciprocal_metric_tensor
Found explicit loop category alias: c for cell
Target id: _atom_site_aniso.matrix_u
Found explicit loop category alias: a for atom_site_aniso
Target id: _space_group.multiplicity
Target id: _cell.atomic_mass
Target id: _refln.f_complex
Found explicit loop category alias: r for refln
Found category used as item tag: subscribing
Set sub_subject to atom_type_scat
Target id: _cell.reciprocal_orthogonal_matrix
Target id: _refln.a_meas
Target id: _refln.a_calc
Target id: _space_group_symop.id
Target id: _reflns_shell.d_res_limits
Found explicit loop category alias: s for reflns_shell
Target id: _atom_sites_cartn_transform.mat_22
Target id: _atom_type_scat.dispersion_imag
Found explicit loop category alias: q for atom_type_scat
Target id: _model_site.radius_contact
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Target id: _cell.reciprocal_length_c
Target id: _exptl_crystal.density_diffrn
Target id: _atom_site.cartn_xyz
Found explicit loop category alias: a for atom_site
Target id: _geom_contact.distance
Found explicit loop category alias: c for geom_contact
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refine_diff.density_min
Target id: _refln.form_factor_table
Found explicit loop category alias: r for refln
Target id: _refln.f_squared_meas
Target id: _atom_sites_cartn_transform.mat_33
Target id: _cell.convert_uij_to_betaij
Found explicit loop category alias: c for cell
Target id: _diffrn_refln.hkl
Found explicit loop category alias: a for diffrn_refln
Target id: geom_angle
WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods)
dmin = ciffile['_geom.bond_distance_min']
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for i in __loop_range1:
rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for j in __loop_range2:
if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]:
continue
v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i])
d1 = numpy.linalg.norm( v1)
if d1<dmin or d1>(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])):
continue
rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range3 = range(len(ciffile[__pycitems[0]]))
__loop_range3 = [a for a in __loop_range3 if a > j]
for k in __loop_range3:
if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]:
continue
v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i])
d2 = numpy.linalg.norm( v2)
if d2<dmin or d2>(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])):
continue
angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2)))))
__dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]})
__dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]})
__dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]})
__dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]})
__dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]})
__dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]})
__dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]})
__dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]})
Target id: _refln.sin_theta_over_lambda
Found explicit loop category alias: r for refln
Target id: _atom_type_scat.dispersion
Found explicit loop category alias: s for atom_type_scat
Target id: _cell.metric_tensor
Found explicit loop category alias: c for cell
Target id: _atom_sites_cartn_transform.vector
Target id: _model_site.fract_xyz
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refln.f_squared_meas_su
Target id: _reflns.limit_max
Found explicit loop category alias: t for reflns
Target id: _geom_bond.distance
Found explicit loop category alias: b for geom_bond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _atom_site.site_symmetry_multiplicity
Found explicit loop category alias: a for atom_site
Target id: _refine_diff.density_max
Target id: _exptl_crystal.f_000
Target id: _space_group_symop.rt
Target id: _refln.phase_calc
Target id: _diffrn_standard_refln.hkl
Found explicit loop category alias: d for diffrn_standard_refln
Target id: _atom_site.tensor_beta
Found explicit loop category alias: a for atom_site
Target id: _cell.volume
Found explicit loop category alias: c for cell
Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"]
Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }']
Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"]
Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }']
Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"]
Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }']
Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"]
WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods)
def AtomType (s,ciffile):
m = len( s)
n = 1
if m>1 and s[1] not in '0123456789':
n = 2
if m>2 and s[2] in '+-':
n = 3
if m>3 and s[3] in '+-':
n = 4
AtomType = s[0:n]
return AtomType
WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods)
def Closest (v,w,ciffile):
d = numpy.subtract(v,w)
t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d))
Closest = list( [drel_runtime.drel_add(v,t),t])
return Closest
WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods)
def Symop (n,t,ciffile):
d = drel_runtime.drel_add(t,5)
Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2]))
return Symop
Set sub_subject to space_group_symop
WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods)
def SymEquiv (c,x,ciffile):
s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop')
SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile))
return SymEquiv
WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods)
def SymKey (s,ciffile):
if s=='.':
n = 1
else:
n = int( s[0])
SymKey = n
return SymKey
WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods)
def SeitzFromJones (j,ciffile):
joneschrs = "123456xyz/,+- "
s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64')
axis = 0
sign = 1
inum = 0
for i in range(0,numpy.subtract(len( j),1)+1,1):
c = j[i]
if c not in joneschrs:
print( 'illegal char in symmetry xyz')
if c==' ':
continue
if c==',':
axis = drel_runtime.aug_add(axis,1)
inum = 0
sign = 1
elif c=='+':
sign = drel_runtime.drel_dot(+1,1)
elif c=='-':
sign = drel_runtime.drel_dot(-1,1)
elif c=='x':
s[axis,0] = sign
elif c=='y':
s[axis,1] = sign
elif c=='z':
s[axis,2] = sign
else:
if inum==0:
m = int( c)
if inum==1 and c!='/':
print( 'illegal num in symmetry xyz')
if inum==2:
n = int( c)
if n==5:
print( 'illegal translation in symmetry xyz')
s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1]
sign = 1
inum = drel_runtime.aug_add(inum,1)
SeitzFromJones = s
return SeitzFromJones
WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods)
def SymLat (s,ciffile):
if s[0]==' ':
v = StarList([5,5,5])
else:
v = StarList([int( s[2]),int( s[3]),int( s[4])])
SymLat = numpy.subtract(v,5)
return SymLat
_exptl_crystal.density_diffrn: is_value False provide_value False value '1.444'
All recursive calls will set allow_defaults to False
Recursion watch: call stack: ['_exptl_crystal.density_diffrn']
Aliases for _exptl_crystal.density_diffrn: [('_exptl_crystal.density_diffrn', ['_exptl_crystal.density_diffrn', '_exptl_crystal_density_diffrn'])]
Executing function for _exptl_crystal.density_diffrn:
Recursion watch: call stack: ['_exptl_crystal.density_diffrn', '_cell.atomic_mass']
Aliases for _cell.atomic_mass: [('_cell.atomic_mass', ['_cell.atomic_mass'])]
Executing function for _cell.atomic_mass:
names in cat = {'_atom_type.key', '_atom_type.oxidation_number', '_atom_type_scat.dispersion', '_atom_type_scat.dispersion_real_mo', '_atom_type.electron_count', '_atom_type.analytical_mass_percent', '_atom_type_scat.length_neutron', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type.display_colour', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.number_in_cell', '_atom_type_scat.dispersion_source', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.versus_stol_list', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type.radius_bond', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.symbol', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.dispersion_real', '_atom_type.radius_contact', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.Cromer_Mann_c', '_atom_type.description'}
names in cat -> ['_atom_type.oxidation_number', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type.number_in_cell', '_atom_type.atomic_mass', '_atom_type.symbol', '_atom_type_scat.dispersion_real']
_atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0']
_atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24']
_atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008']
Multiply 12.0 and 15.999
_atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24']
_atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008']
Multiply 28.0 and 12.011
_atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24']
ok
testEigenSystem (TestPyCIFRW.DicEvalTestCase)
Test that question marks are seen as missing values ... _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008']
Multiply 24.0 and 1.008
Set _cell.atomic_mass to derived value 552.488
Multiply 1.6605 and 552.488
_cell.volume: is_value False provide_value True value '635.3'
Set _exptl_crystal.density_diffrn to derived value 1.4440521391468601
Result: 1.4440521391468601 Target: '1.444'
CIF_CORE3.0.06 is a DDLm dictionary
Import mode All applied to following frames
['_reflns.limit_k_min', '_geom_torsion.atom_site_label_3', '_geom_angle.atom_site_label_3', '_cell_measurement_refln.index_l', '_atom_type.radius_bond', '_atom_site.label_component_2', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_31', '_diffrn_orient_refln.index_h', '_diffrn_reflns_transf_matrix.33', '_atom_site.label_component_6', '_atom_type_scat.cromer_mann_a4', '_geom_angle.site_symmetry_2', '_geom_bond.site_symmetry_2', '_atom_site_aniso.u_23', '_diffrn_reflns.limit_h_min', '_atom_sites_fract_transform.mat_21', '_geom_hbond.site_symmetry_d', '_atom_site.fract_x', '_atom_sites_cartn_transform.mat_23', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns_transf_matrix.12', '_atom_site.label', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_c', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.u_23_su', '_cell.angle_beta_su', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_33', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_orient_refln.angle_psi', '_atom_type.atomic_number', '_atom_site_aniso.b_13', '_atom_sites_cartn_transform.mat_31', '_display_colour.hue', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.32', '_diffrn_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_type.electron_count', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_1', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_12', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_refln.index_k', '_geom_torsion.site_symmetry_4', '_cell.angle_alpha_su', '_diffrn_refln.angle_theta', '_space_group.name_schoenflies', '_exptl_crystal_appearance.hue', '_atom_type_scat.dispersion_real_cu', '_display_colour.red', '_atom_site_aniso.u_12', '_atom_sites_fract_transform.mat_33', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_y', '_diffrn_orient_refln.angle_kappa', '_atom_site.cartn_z', '_diffrn_refln.counts_peak', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_12', '_exptl_crystal_face.index_k', '_atom_site.label_component_5', '_geom_hbond.site_symmetry_h', '_atom_sites_cartn_transform.mat_11', '_cell.angle_gamma', '_geom_torsion.site_symmetry_2', '_cell.angle_gamma_su', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.11', '_cell.length_a_su', '_diffrn_refln.angle_chi', '_geom_contact.atom_site_label_2', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_x', '_diffrn_refln.angle_psi', '_diffrn_refln.angle_phi', '_exptl_crystal_face.diffr_phi', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_33_su', '_reflns.limit_l_min', '_diffrn_reflns.limit_k_min', '_geom_angle.site_symmetry_1', '_diffrn_refln.index_k', '_reflns.limit_h_min', '_diffrn_orient_refln.index_l', '_reflns.limit_h_max', '_cell.length_c', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_0', '_geom_contact.atom_site_label_1', '_cell_measurement_refln.index_k', '_atom_site_aniso.b_23', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a3', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_22', '_cell.length_a', '_atom_site_aniso.u_22_su', '_display_colour.green', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.mat_11', '_diffrn_reflns_transf_matrix.31', '_atom_site.fract_y_su', '_atom_site_aniso.u_13_su', '_atom_site.label_component_4', '_cell.angle_alpha', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_22_su', '_atom_type.display_colour', '_atom_site_aniso.b_33_su', '_atom_site.cartn_y_su', '_diffrn_refln.counts_total', '_atom_sites_cartn_transform.vec_3', '_atom_sites_fract_transform.mat_32', '_refln.index_l', '_diffrn_orient_refln.angle_chi', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.21', '_geom_hbond.atom_site_label_a', '_diffrn_source.target', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.mat_32', '_cell_measurement_refln.index_h', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_bg_2', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_model_site.display_colour', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c1', '_atom_site.cartn_x_su', '_atom_site.fract_z', '_exptl_crystal_face.diffr_chi', '_diffrn_orient_matrix.ub_33', '_diffrn_orient_matrix.ub_21', '_geom_torsion.atom_site_label_2', '_diffrn_orient_matrix.ub_13', '_model_site.symop', '_atom_site_aniso.b_22', '_cell.length_b', '_space_group.name_h-m_ref', '_geom_angle.site_symmetry_3', '_diffrn_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.index_h', '_diffrn_orient_matrix.ub_12', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site_aniso.b_11_su', '_cell.length_c_su', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_11', '_geom_torsion.site_symmetry_1', '_atom_sites_fract_transform.vec_1', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_h_max', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.diffr_kappa', '_exptl_crystal_face.index_l', '_atom_sites_cartn_transform.mat_33', '_atom_site.cartn_z_su', '_atom_site_aniso.u_22', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_x_su', '_atom_type_scat.cromer_mann_b1', '_geom_bond.site_symmetry_1', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.b_23_su', '_geom_torsion.atom_site_label_4', '_diffrn_standard_refln.index_k', '_atom_type_scat.hi_ang_fox_c3', '_atom_type_scat.dispersion_imag_mo', '_cell.length_b_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_reflns_transf_matrix.22', '_geom_hbond.atom_site_label_h', '_reflns.limit_k_max', '_refln.index_h', '_exptl_crystal_face.diffr_psi', '_reflns.limit_l_max', '_atom_site_aniso.u_12_su', '_atom_site_aniso.b_12', '_refln.index_k', '_geom_angle.atom_site_label_1', '_atom_type.atomic_mass', '_diffrn_refln.index_l', '_atom_site_aniso.b_12_su', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.hi_ang_fox_c0']
TEMPL_ATTR1.4.08 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_attr.cif to cached dictionaries
COM_VAL1.4.05 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_enum.cif to cached dictionaries
Loopable cats:['geom_torsion', 'diffrn_standard_refln', 'audit_author', 'diffrn_radiation_wavelength', 'atom_type', 'journal_index', 'space_group_symop', 'publ_contact_author', 'diffrn_reflns_class', 'citation_author', 'valence_param', 'geom_contact', 'citation', 'geom_bond', 'diffrn_orient_refln', 'model_site', 'publ_author', 'space_group_wyckoff', 'diffrn_attenuator', 'publ_body', 'valence_ref', 'space_group_generator', 'chemical_conn_bond', 'reflns_class', 'atom_site_aniso', 'atom_type_scat', 'geom_hbond', 'audit_link', 'display_colour', 'refine_ls_class', 'atom_site', 'diffrn_refln', 'citation_editor', 'exptl_crystal_face', 'reflns_scale', 'audit_contact_author', 'chemical_conn_atom', 'diffrn_scale_group', 'geom_angle', 'refln', 'publ_manuscript_incl_extra', 'cell_measurement_refln', 'reflns_shell']
Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']}
Expansion cat/obj values: {('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su']}
Keys for categories{'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_author': [['_audit_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'space_group_symop': [['_space_group_symop.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'valence_param': [['_valence_param.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation': [['_citation.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'publ_author': [['_publ_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_body': [['_publ_body.label']], 'valence_ref': [['_valence_ref.id']], 'space_group_generator': [['_space_group_generator.key']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_link': [['_audit_link.block_code']], 'display_colour': [['_display_colour.hue']], 'refine_ls_class': [['_refine_ls_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'audit_contact_author': [['_audit_contact_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']]}
Doing full dictionary initialisation
Target id: geom_torsion
Syntax error at position 1410, line 24803 token =, value =
Surrounding text: .atom_site_label_1 = m1.label
.atom_site_label_2 *= m2.label
.atom_site_label_3 = m3.label
Syntax error in method for geom_torsion; leaving as is
("<class 'SyntaxError'>", 'SyntaxError()')
File "/<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel
meth_ast = parser.parse(drel_expr+"\n",lexer=lexer)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse
return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack
tok = call_errorfunc(self.errorfunc, errtoken, self)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc
r = errorfunc(token)
File "/<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error
raise SyntaxError
None
Target id: _cell.orthogonal_matrix
Found explicit loop category alias: c for cell
Target id: _cell.reciprocal_length_b
Target id: _display_colour.rgb
Found explicit loop category alias: c for display_colour
Target id: _cell.vector_a
Target id: _geom_hbond.distance_ha
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _cell.reciprocal_vector_c
Found explicit loop category alias: c for cell
Target id: _space_group_symop.r
Target id: _refln.b_calc
Target id: _geom_hbond.angle_dha
Found explicit loop category alias: a for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _atom_sites_fract_transform.matrix
Found explicit loop category alias: a for atom_sites_fract_transform
Target id: _atom_site.type_symbol
Target id: atom_type
WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods)
typelist = list()
__pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_1', '_atom_site.restraints', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_23_su', '_atom_site.B_iso_or_equiv', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.label_component_2', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site.label_component_4', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_y', '_atom_site.Cartn_z_su', '_atom_site.type_symbol', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.label', '_atom_site.label_component_5', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.fract_xyz', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11_su', '_atom_site.description', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.occupancy_su', '_atom_site.disorder_assembly', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11', '_atom_site.constraints', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_22_su', '_atom_site.site_symmetry_order', '_atom_site.attached_hydrogens', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.occupancy', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_atom_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile)
if type not in typelist:
typelist = drel_runtime.aug_append(typelist,type)
for type in copy(typelist):
__dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]})
__dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']})
Target id: _space_group_symop.seitz_matrix
Target id: _atom_sites_cartn_transform.mat_23
Target id: _atom_type.radius_contact
Target id: _diffrn_orient_matrix.ubij
Found explicit loop category alias: o for diffrn_orient_matrix
Target id: _diffrn_orient_refln.hkl
Found explicit loop category alias: a for diffrn_orient_refln
Target id: _cell.vector_c
Target id: _cell.convert_uiso_to_uij
Found explicit loop category alias: c for cell
Target id: _geom_hbond.distance_da
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refln.hkl
Found explicit loop category alias: r for refln
Target id: _diffrn_reflns_transf_matrix.tij
Found explicit loop category alias: t for diffrn_reflns_transf_matrix
Target id: _diffrn_reflns.limit_max
Found explicit loop category alias: t for diffrn_reflns
Target id: _atom_sites_cartn_transform.mat_31
Target id: _refln.d_spacing
Target id: _refln.intensity_calc
Target id: _cell.reciprocal_angle_alpha
Found explicit loop category alias: c for cell
Target id: _refln.b_meas
Target id: _cell.vector_b
Target id: geom_contact
WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods)
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr'])
rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for __pi2 in __loop_range2:
if ciffile["_model_site.symop"][__pi2]!='1_555':
continue
radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2])
radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2])
label = ciffile["_model_site.label"][__pi2]
__pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_space_group_symop.id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range3 = range(len(ciffile[__pycitems[0]]))
for ns in __loop_range3:
axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns])
for i in range(drel_runtime.drel_dot(-1,2),2+1,1):
for j in range(drel_runtime.drel_dot(-1,2),2+1,1):
for k in range(drel_runtime.drel_dot(-1,2),2+1,1):
tran = list( StarList([i,j,k]))
bxyz = drel_runtime.drel_add(axyz,tran)
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz)
d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1]))
if d<radb or d>radc:
continue
__dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]})
__dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]})
__dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]})
__dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]})
__dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]})
Target id: _atom_type_scat.cromer_mann_coeffs
Found explicit loop category alias: t for atom_type_scat
Target id: _atom_sites_fract_transform.vector
Found explicit loop category alias: t for atom_sites_fract_transform
Target id: _exptl_crystal.colour
Target id: geom_bond
WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods)
dmin = ciffile['_geom.bond_distance_min']
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for i in __loop_range1:
rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for j in __loop_range2:
if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]:
continue
d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j]))
if d<dmin or d>(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])):
continue
__dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]})
__dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]})
__dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]})
__dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]})
__dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]})
Target id: _atom_type.key
Target id: model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Found category used as item tag: subscribing
Set sub_subject to atom_type
WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods)
atomlist = list()
__pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_1', '_atom_site.restraints', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_23_su', '_atom_site.B_iso_or_equiv', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.label_component_2', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site.label_component_4', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_y', '_atom_site.Cartn_z_su', '_atom_site.type_symbol', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.label', '_atom_site.label_component_5', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.fract_xyz', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11_su', '_atom_site.description', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.occupancy_su', '_atom_site.disorder_assembly', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11', '_atom_site.constraints', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_22_su', '_atom_site.site_symmetry_order', '_atom_site.attached_hydrogens', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.occupancy', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_atom_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
axyz = ciffile["_atom_site.fract_xyz"][__pi1]
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz)
radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond')
radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact')
ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"])
atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0]))
molelist = list()
dmin = ciffile['_geom.bond_distance_min']
m = 0
n = 0
for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist):
if m1!=0:
continue
m = drel_runtime.aug_add(m,1)
n = drel_runtime.aug_add(n,1)
molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m]))
atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m]))
while True:
connect = "no"
for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist):
if m2!=m:
continue
for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist):
dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_space_group_symop.id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for ns in __loop_range2:
axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns])
bxyz,tran = Closest( axyz,a2,ciffile)
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz)
d = numpy.linalg.norm( numpy.subtract(cxyz,c2))
if d>dmin and d<dmax:
ls = list( [ls3[0],Symop( drel_runtime.drel_add(ns,1),tran,ciffile)])
if ls not in drel_runtime.drel_strip( molelist,0):
n = drel_runtime.aug_add(n,1)
molelist = drel_runtime.aug_append(molelist,StarList([ls,bxyz,cxyz,rb3,rc3,n,m]))
atomlist = drel_runtime.aug_remove(atomlist,StarList([ls3,a3,c3,rb3,rc3,m]))
connect = "yes"
if connect=="no":
break
for ls,ax,cx,rb,rc,n,m in copy(molelist):
__dreltarget.update({'_model_site.label':__dreltarget.get('_model_site.label',[])+[ls[0]]})
__dreltarget.update({'_model_site.symop':__dreltarget.get('_model_site.symop',[])+[ls[1]]})
__dreltarget.update({'_model_site.fract_xyz':__dreltarget.get('_model_site.fract_xyz',[])+[ax]})
__dreltarget.update({'_model_site.Cartn_xyz':__dreltarget.get('_model_site.Cartn_xyz',[])+[cx]})
__dreltarget.update({'_model_site.radius_bond':__dreltarget.get('_model_site.radius_bond',[])+[rb]})
__dreltarget.update({'_model_site.radius_contact':__dreltarget.get('_model_site.radius_contact',[])+[rc]})
__dreltarget.update({'_model_site.index':__dreltarget.get('_model_site.index',[])+[n]})
__dreltarget.update({'_model_site.mole_index':__dreltarget.get('_model_site.mole_index',[])+[m]})
Target id: _atom_type.number_in_cell
Found explicit loop category alias: t for atom_type
Target id: _cell.reciprocal_length_a
Target id: _atom_type_scat.hi_ang_fox_coeffs
Found explicit loop category alias: t for atom_type_scat
Target id: _cell.reciprocal_angle_gamma
Found explicit loop category alias: c for cell
Target id: _atom_sites_cartn_transform.mat_12
Target id: _atom_sites_cartn_transform.matrix
Target id: _atom_sites_cartn_transform.mat_11
Target id: _refine_ls.r_factor_all
Target id: _atom_site_aniso.matrix_b
Found explicit loop category alias: a for atom_site_aniso
Target id: _space_group.crystal_system
Target id: _atom_type_scat.dispersion_real
Found explicit loop category alias: q for atom_type_scat
Target id: _geom_hbond.distance_dh
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _model_site.adp_matrix_beta
Found explicit loop category alias: m for model_site
Set sub_subject to atom_site
Set sub_subject to space_group_symop
Target id: _refine_ls.f_calc_precision
Target id: _model_site.type_symbol
Target id: _cell.reciprocal_vector_b
Found explicit loop category alias: c for cell
Target id: _refln.f_calc
Target id: _cell.reciprocal_vector_a
Found explicit loop category alias: c for cell
Target id: _atom_site_aniso.type_symbol
Target id: _diffrn_reflns.limit_min
Found explicit loop category alias: t for diffrn_reflns
Target id: _geom_angle.value
Found explicit loop category alias: a for geom_angle
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _model_site.cartn_xyz
Found explicit loop category alias: m for model_site
Target id: _atom_sites_cartn_transform.mat_21
Target id: _space_group_symop.t
Target id: _reflns.limit_min
Found explicit loop category alias: t for reflns
Target id: _cell.reciprocal_angle_beta
Found explicit loop category alias: c for cell
Target id: _refln.f_meas_su
Target id: _model_site.adp_eigen_system
Target id: _model_site.radius_bond
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Target id: _atom_site.fract_xyz
Found explicit loop category alias: a for atom_site
Target id: _refln.f_squared_calc
Target id: _cell_measurement_refln.hkl
Found explicit loop category alias: c for cell_measurement_refln
Target id: _atom_sites_cartn_transform.mat_13
Target id: _refine_diff.density_rms
Target id: _refln.f_meas
Target id: _atom_sites_cartn_transform.mat_32
Target id: _exptl_crystal_face.hkl
Found explicit loop category alias: f for exptl_crystal_face
Target id: _cell.reciprocal_metric_tensor
Found explicit loop category alias: c for cell
Target id: _atom_site_aniso.matrix_u
Found explicit loop category alias: a for atom_site_aniso
Target id: _space_group.multiplicity
Target id: _cell.atomic_mass
Target id: _refln.f_complex
Found explicit loop category alias: r for refln
Found category used as item tag: subscribing
Set sub_subject to atom_type_scat
Target id: _cell.reciprocal_orthogonal_matrix
Target id: _refln.a_meas
Target id: _refln.a_calc
Target id: _space_group_symop.id
Target id: _reflns_shell.d_res_limits
Found explicit loop category alias: s for reflns_shell
Target id: _atom_sites_cartn_transform.mat_22
Target id: _atom_type_scat.dispersion_imag
Found explicit loop category alias: q for atom_type_scat
Target id: _model_site.radius_contact
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Target id: _cell.reciprocal_length_c
Target id: _exptl_crystal.density_diffrn
Target id: _atom_site.cartn_xyz
Found explicit loop category alias: a for atom_site
Target id: _geom_contact.distance
Found explicit loop category alias: c for geom_contact
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refine_diff.density_min
Target id: _refln.form_factor_table
Found explicit loop category alias: r for refln
Target id: _refln.f_squared_meas
Target id: _atom_sites_cartn_transform.mat_33
Target id: _cell.convert_uij_to_betaij
Found explicit loop category alias: c for cell
Target id: _diffrn_refln.hkl
Found explicit loop category alias: a for diffrn_refln
Target id: geom_angle
WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods)
dmin = ciffile['_geom.bond_distance_min']
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for i in __loop_range1:
rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for j in __loop_range2:
if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]:
continue
v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i])
d1 = numpy.linalg.norm( v1)
if d1<dmin or d1>(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])):
continue
rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range3 = range(len(ciffile[__pycitems[0]]))
__loop_range3 = [a for a in __loop_range3 if a > j]
for k in __loop_range3:
if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]:
continue
v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i])
d2 = numpy.linalg.norm( v2)
if d2<dmin or d2>(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])):
continue
angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2)))))
__dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]})
__dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]})
__dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]})
__dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]})
__dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]})
__dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]})
__dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]})
__dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]})
Target id: _refln.sin_theta_over_lambda
Found explicit loop category alias: r for refln
Target id: _atom_type_scat.dispersion
Found explicit loop category alias: s for atom_type_scat
Target id: _cell.metric_tensor
Found explicit loop category alias: c for cell
Target id: _atom_sites_cartn_transform.vector
Target id: _model_site.fract_xyz
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refln.f_squared_meas_su
Target id: _reflns.limit_max
Found explicit loop category alias: t for reflns
Target id: _geom_bond.distance
Found explicit loop category alias: b for geom_bond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _atom_site.site_symmetry_multiplicity
Found explicit loop category alias: a for atom_site
Target id: _refine_diff.density_max
Target id: _exptl_crystal.f_000
Target id: _space_group_symop.rt
Target id: _refln.phase_calc
Target id: _diffrn_standard_refln.hkl
Found explicit loop category alias: d for diffrn_standard_refln
Target id: _atom_site.tensor_beta
Found explicit loop category alias: a for atom_site
Target id: _cell.volume
Found explicit loop category alias: c for cell
Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"]
Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }']
Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"]
Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }']
Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"]
Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }']
Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"]
WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods)
def AtomType (s,ciffile):
m = len( s)
n = 1
if m>1 and s[1] not in '0123456789':
n = 2
if m>2 and s[2] in '+-':
n = 3
if m>3 and s[3] in '+-':
n = 4
AtomType = s[0:n]
return AtomType
WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods)
def Closest (v,w,ciffile):
d = numpy.subtract(v,w)
t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d))
Closest = list( [drel_runtime.drel_add(v,t),t])
return Closest
WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods)
def Symop (n,t,ciffile):
d = drel_runtime.drel_add(t,5)
Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2]))
return Symop
Set sub_subject to space_group_symop
WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods)
def SymEquiv (c,x,ciffile):
s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop')
SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile))
return SymEquiv
WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods)
def SymKey (s,ciffile):
if s=='.':
n = 1
else:
n = int( s[0])
SymKey = n
return SymKey
WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods)
def SeitzFromJones (j,ciffile):
joneschrs = "123456xyz/,+- "
s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64')
axis = 0
sign = 1
inum = 0
for i in range(0,numpy.subtract(len( j),1)+1,1):
c = j[i]
if c not in joneschrs:
print( 'illegal char in symmetry xyz')
if c==' ':
continue
if c==',':
axis = drel_runtime.aug_add(axis,1)
inum = 0
sign = 1
elif c=='+':
sign = drel_runtime.drel_dot(+1,1)
elif c=='-':
sign = drel_runtime.drel_dot(-1,1)
elif c=='x':
s[axis,0] = sign
elif c=='y':
s[axis,1] = sign
elif c=='z':
s[axis,2] = sign
else:
if inum==0:
m = int( c)
if inum==1 and c!='/':
print( 'illegal num in symmetry xyz')
if inum==2:
n = int( c)
if n==5:
print( 'illegal translation in symmetry xyz')
s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1]
sign = 1
inum = drel_runtime.aug_add(inum,1)
SeitzFromJones = s
return SeitzFromJones
WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods)
def SymLat (s,ciffile):
if s[0]==' ':
v = StarList([5,5,5])
else:
v = StarList([int( s[2]),int( s[3]),int( s[4])])
SymLat = numpy.subtract(v,5)
return SymLat
_model_site.adp_eigen_system: is_value False provide_value True value ['?', '?']
All recursive calls will set allow_defaults to False
Recursion watch: call stack: ['_model_site.adp_eigen_system']
Aliases for _model_site.adp_eigen_system: []
Executing function for _model_site.adp_eigen_system:
Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta']
Aliases for _model_site.adp_matrix_beta: [('_model_site.adp_matrix_beta', ['_model_site.adp_matrix_beta'])]
Executing function for _model_site.adp_matrix_beta:
_model_site.label: is_value False provide_value True value ['o1', 'o2']
_model_site.symop: is_value False provide_value True value ['1_555', '1_555']
Function passed variables 'o1' '1_555'
_atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)']
_atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)']
_atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)']
_atom_site.u_iso_or_equiv: is_value False provide_value True value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)']
_atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani']
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
Keyed packet: ['o1', 0.5505, 0.6374, 0.1605, 0.035, 'uani', 1.0]
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.u_11: is_value False provide_value True value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)']
_atom_site_aniso.u_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)']
_atom_site_aniso.u_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)']
_atom_site_aniso.u_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)']
_atom_site_aniso.u_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)']
_atom_site_aniso.u_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)']
Keyed packet: ['o1', 0.029, 0.033, 0.043, -0.008, 0.017, -0.007]
Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.id']
Aliases for _space_group_symop.id: [('_space_group_symop.id', ['_space_group_symop.id', '_space_group_symop_id', '_symmetry_equiv.pos_site_id'])]
Executing function for _space_group_symop.id:
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Function passed variables 0
Function passed variables 1
Function passed variables 2
Function passed variables 3
Adding _space_group_symop.id, found pre-existing names: ['_space_group_symop.operation_xyz']
_space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4]
Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']}
Set _space_group_symop.id to derived value [1, 2, 3, 4]
Test key is [1, 2, 3, 4]
Getting packet for key 1
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4]
Keyed packet: ['+x,+y,+z', 1]
Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.R']
Aliases for _space_group_symop.R: []
Executing function for _space_group_symop.R:
Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.R', '_space_group_symop.seitz_matrix']
Aliases for _space_group_symop.seitz_matrix: []
Executing function for _space_group_symop.seitz_matrix:
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Function passed variables '+x,+y,+z'
Multiply 1 and 1
Multiply 1 and 1
Multiply 1 and 1
Function passed variables '1/2-x,1/2+y,-z'
Multiply 1 and 1
Multiply -1 and 1
Multiply 1 and 1
Multiply 1 and 1
Multiply -1 and 1
Function passed variables '-x,-y,-z'
Multiply -1 and 1
Multiply -1 and 1
Multiply -1 and 1
Function passed variables '1/2+x,1/2-y,+z'
Multiply 1 and 1
Multiply 1 and 1
Multiply 1 and 1
Multiply -1 and 1
Multiply 1 and 1
Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.id', '_space_group_symop.operation_xyz']
_space_group_symop.id: is_value True provide_value False value [1, 2, 3, 4]
Turning [1, 2, 3, 4] into string
_space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]]
Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']}
Set _space_group_symop.seitz_matrix to derived value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]]
Function passed variables [[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]
Function passed variables [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]
Function passed variables [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]
Function passed variables [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]
Adding _space_group_symop.R, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz']
_space_group_symop.seitz_matrix: is_value False provide_value False value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]]
_space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix', '_space_group_symop.r'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']}
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4]
_space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Compound keyed packet: ['+x,+y,+z', 1, array([[1., 0., 0., 0.],
[0., 1., 0., 0.],
[0., 0., 1., 0.],
[0., 0., 0., 1.]]), array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])]
Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta']
Aliases for _atom_site.tensor_beta: [('_atom_site.tensor_beta', ['_atom_site.tensor_beta'])]
Executing function for _atom_site.tensor_beta:
_atom_site.u_iso_or_equiv: is_value False provide_value True value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)']
_atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani']
Function passed variables 'o1' 'uani' 0.035 None
names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.B_11', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su'}
names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site_aniso.label']
_atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_u']
Aliases for _atom_site_aniso.matrix_u: []
Executing function for _atom_site_aniso.matrix_u:
_atom_site_aniso.u_11: is_value False provide_value True value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)']
_atom_site_aniso.u_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)']
_atom_site_aniso.u_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)']
_atom_site_aniso.u_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)']
_atom_site_aniso.u_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)']
_atom_site_aniso.u_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)']
Function passed variables 0.029 -0.008 0.017 0.033 -0.007 0.043
Function passed variables 0.029 -0.008 0.015 0.031 -0.01 0.04
Function passed variables 0.033 -0.003 0.018 0.033 -0.007 0.064
Function passed variables 0.028 0.0 0.005 0.036 -0.004 0.023
Function passed variables 0.027 0.003 0.003 0.032 -0.007 0.035
Function passed variables 0.044 0.011 0.003 0.041 -0.01 0.035
Function passed variables 0.057 0.014 -0.006 0.034 -0.01 0.045
Function passed variables 0.057 0.011 -0.002 0.042 -0.01 0.035
Function passed variables 0.044 0.003 -0.002 0.026 -0.005 0.044
Function passed variables 0.029 0.005 0.006 0.028 -0.002 0.031
Adding _atom_site_aniso.matrix_u, found pre-existing names: ['_atom_site_aniso.u_23', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_11', '_atom_site_aniso.label', '_atom_site_aniso.u_22']
_atom_site_aniso.u_23: is_value False provide_value False value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)']
_atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]]
Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix', '_space_group_symop.r'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']}
Set _atom_site_aniso.matrix_u to derived value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]]
Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij']
Aliases for _cell.convert_uij_to_betaij: []
Executing function for _cell.convert_uij_to_betaij:
Multiply 1.4142 and 3.141592653589793
Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a']
Aliases for _cell.reciprocal_length_a: [('_cell.reciprocal_length_a', ['_cell_reciprocal_length_a', '_cell.reciprocal_length_a'])]
Executing function for _cell.reciprocal_length_a:
Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a', '_cell.reciprocal_vector_a']
Aliases for _cell.reciprocal_vector_a: []
Executing function for _cell.reciprocal_vector_a:
Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a', '_cell.reciprocal_vector_a', '_cell.vector_b']
Aliases for _cell.vector_b: []
Executing function for _cell.vector_b:
Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a', '_cell.reciprocal_vector_a', '_cell.vector_b', '_cell.orthogonal_matrix']
Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])]
Executing function for _cell.orthogonal_matrix:
_cell.length_a: is_value False provide_value True value '11.520(12)'
_cell.angle_beta: is_value False provide_value True value '90.8331(5)'
Multiply 11.52 and 0.9998942911478927
Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a', '_cell.reciprocal_vector_a', '_cell.vector_b', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma']
Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])]
Executing function for _cell.reciprocal_angle_gamma:
_cell.angle_alpha: is_value False provide_value True value '90.00000'
_cell.angle_beta: is_value False provide_value True value '90.8331(5)'
Multiply 6.123233995736766e-17 and -0.014539825647274367
_cell.angle_gamma: is_value False provide_value True value '90.00000'
_cell.angle_alpha: is_value False provide_value True value '90.00000'
_cell.angle_beta: is_value False provide_value True value '90.8331(5)'
Multiply 1.0 and 0.9998942911478927
Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001
Multiply 11.518782234023725 and 1.0
_cell.length_a: is_value False provide_value True value '11.520(12)'
Multiply -1 and 11.52
_cell.angle_beta: is_value False provide_value True value '90.8331(5)'
Multiply -11.52 and 0.9998942911478927
_cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001
Multiply -11.518782234023725 and -1.6081226496766364e-16
_cell.length_b: is_value False provide_value True value '11.210(11)'
_cell.angle_alpha: is_value False provide_value True value '90.00000'
Multiply 11.21 and 1.0
_cell.length_a: is_value False provide_value True value '11.520(12)'
_cell.angle_beta: is_value False provide_value True value '90.8331(5)'
Multiply 11.52 and -0.014539825647274367
_cell.length_b: is_value False provide_value True value '11.210(11)'
_cell.angle_alpha: is_value False provide_value True value '90.00000'
Multiply 11.21 and 6.123233995736766e-17
_cell.length_c: is_value False provide_value True value '4.920(5)'
Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[0., 1., 0.]])
Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16])
Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a', '_cell.reciprocal_vector_a', '_cell.vector_c']
Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])]
Executing function for _cell.vector_c:
_cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]])
Set _cell.vector_c to derived value array([0. , 0. , 4.92])
_cell.volume: is_value False provide_value True value '635.3'
Set _cell.reciprocal_vector_a to derived value array([0.08681442, 0. , 0. ])
Set _cell.reciprocal_length_a to derived value 0.08681441838501497
Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b']
Aliases for _cell.reciprocal_length_b: [('_cell.reciprocal_length_b', ['_cell_reciprocal_length_b', '_cell.reciprocal_length_b'])]
Executing function for _cell.reciprocal_length_b:
Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b', '_cell.reciprocal_vector_b']
Aliases for _cell.reciprocal_vector_b: []
Executing function for _cell.reciprocal_vector_b:
_cell.vector_c: is_value False provide_value True value [0.0, 0.0, 4.92]
Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b', '_cell.reciprocal_vector_b', '_cell.vector_a']
Aliases for _cell.vector_a: []
Executing function for _cell.vector_a:
_cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[1., 0., 0.]])
Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01])
_cell.volume: is_value False provide_value True value '635.3'
Set _cell.reciprocal_vector_b to derived value array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00])
Set _cell.reciprocal_length_b to derived value 0.08920574309994762
Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_c']
Aliases for _cell.reciprocal_length_c: [('_cell.reciprocal_length_c', ['_cell_reciprocal_length_c', '_cell.reciprocal_length_c'])]
Executing function for _cell.reciprocal_length_c:
Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_c', '_cell.reciprocal_vector_c']
Aliases for _cell.reciprocal_vector_c: []
Executing function for _cell.reciprocal_vector_c:
_cell.vector_a: is_value False provide_value True value [11.518782234023725, 1.8523614607226397e-15, -0.1674987914566007]
_cell.vector_b: is_value False provide_value True value [0.0, 11.21, 6.864145309220915e-16]
_cell.volume: is_value False provide_value True value '635.3'
Set _cell.reciprocal_vector_c to derived value array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01])
Set _cell.reciprocal_length_c to derived value 0.20327278451125455
Multiply 4.4428403307066855 and matrix([[0.08681442, 0. , 0. ],
[0. , 0.08920574, 0. ],
[0. , 0. , 0.20327278]])
Set _cell.convert_uij_to_betaij to derived value matrix([[0.3857026 , 0. , 0. ],
[0. , 0.39632687, 0. ],
[0. , 0. , 0.90310853]])
Multiply matrix([[0.3857026 , 0. , 0. ],
[0. , 0.39632687, 0. ],
[0. , 0. , 0.90310853]]) and [[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]]
Multiply matrix([[ 0.01118538, -0.00308562, 0.00655694],
[-0.00317061, 0.01307879, -0.00277429],
[ 0.01535284, -0.00632176, 0.03883367]]) and matrix([[0.3857026 , 0. , 0. ],
[0. , 0.39632687, 0. ],
[0. , 0. , 0.90310853]])
Function passed variables 'o2' 'uiso' 0.033 None
Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij']
Aliases for _cell.convert_uiso_to_uij: []
Executing function for _cell.convert_uiso_to_uij:
_cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001
Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_beta']
Aliases for _cell.reciprocal_angle_beta: [('_cell.reciprocal_angle_beta', ['_cell_reciprocal_angle_beta', '_cell.reciprocal_angle_beta'])]
Executing function for _cell.reciprocal_angle_beta:
_cell.angle_alpha: is_value False provide_value True value '90.00000'
_cell.angle_gamma: is_value False provide_value True value '90.00000'
Multiply 6.123233995736766e-17 and 6.123233995736766e-17
_cell.angle_beta: is_value False provide_value True value '90.8331(5)'
_cell.angle_alpha: is_value False provide_value True value '90.00000'
_cell.angle_gamma: is_value False provide_value True value '90.00000'
Multiply 1.0 and 1.0
Set _cell.reciprocal_angle_beta to derived value 89.16690000000001
_cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001
Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_alpha']
Aliases for _cell.reciprocal_angle_alpha: [('_cell.reciprocal_angle_alpha', ['_cell_reciprocal_angle_alpha', '_cell.reciprocal_angle_alpha'])]
Executing function for _cell.reciprocal_angle_alpha:
_cell.angle_beta: is_value False provide_value True value '90.8331(5)'
_cell.angle_gamma: is_value False provide_value True value '90.00000'
Multiply -0.014539825647274367 and 6.123233995736766e-17
_cell.angle_alpha: is_value False provide_value True value '90.00000'
_cell.angle_beta: is_value False provide_value True value '90.8331(5)'
_cell.angle_gamma: is_value False provide_value True value '90.00000'
Multiply 0.9998942911478927 and 1.0
Set _cell.reciprocal_angle_alpha to derived value 90.00000000000001
_cell.reciprocal_angle_beta: is_value True provide_value True value 89.16690000000001
_cell.reciprocal_angle_alpha: is_value True provide_value True value 90.00000000000001
Set _cell.convert_uiso_to_uij to derived value [[1.0, -1.6081226496766364e-16, 0.014539825647274044], [-1.6081226496766364e-16, 1.0, -1.6081226496766364e-16], [0.014539825647274044, -1.6081226496766364e-16, 1.0]]
Multiply 0.033 and [[1.0, -1.6081226496766364e-16, 0.014539825647274044], [-1.6081226496766364e-16, 1.0, -1.6081226496766364e-16], [0.014539825647274044, -1.6081226496766364e-16, 1.0]]
_cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]]
Multiply array([[0.3857026 , 0. , 0. ],
[0. , 0.39632687, 0. ],
[0. , 0. , 0.90310853]]) and matrix([[ 3.30000000e-02, -5.30680474e-18, 4.79814246e-04],
[-5.30680474e-18, 3.30000000e-02, -5.30680474e-18],
[ 4.79814246e-04, -5.30680474e-18, 3.30000000e-02]])
Multiply matrix([[ 1.27281858e-02, -2.04684838e-18, 1.85065602e-04],
[-2.10322933e-18, 1.30787868e-02, -2.10322933e-18],
[ 4.33324336e-04, -4.79262061e-18, 2.98025813e-02]]) and array([[0.3857026 , 0. , 0. ],
[0. , 0.39632687, 0. ],
[0. , 0. , 0.90310853]])
Function passed variables 'o3' 'uani' 0.043 None
names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.B_11', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su'}
names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U']
_atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]]
_cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]]
Multiply array([[0.3857026 , 0. , 0. ],
[0. , 0.39632687, 0. ],
[0. , 0. , 0.90310853]]) and array([[ 0.033, -0.003, 0.018],
[-0.003, 0.033, -0.007],
[ 0.018, -0.007, 0.064]])
Multiply matrix([[ 0.01272819, -0.00115711, 0.00694265],
[-0.00118898, 0.01307879, -0.00277429],
[ 0.01625595, -0.00632176, 0.05779895]]) and array([[0.3857026 , 0. , 0. ],
[0. , 0.39632687, 0. ],
[0. , 0. , 0.90310853]])
Function passed variables 'c1' 'uani' 0.029 None
names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.B_11', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su'}
names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U']
_atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]]
_cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]]
Multiply array([[0.3857026 , 0. , 0. ],
[0. , 0.39632687, 0. ],
[0. , 0. , 0.90310853]]) and array([[ 0.028, 0. , 0.005],
[ 0. , 0.036, -0.004],
[ 0.005, -0.004, 0.023]])
Multiply matrix([[ 0.01079967, 0. , 0.00192851],
[ 0. , 0.01426777, -0.00158531],
[ 0.00451554, -0.00361243, 0.0207715 ]]) and array([[0.3857026 , 0. , 0. ],
[0. , 0.39632687, 0. ],
[0. , 0. , 0.90310853]])
Function passed variables 'c2' 'uani' 0.031 None
names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.B_11', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su'}
names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U']
_atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]]
_cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]]
Multiply array([[0.3857026 , 0. , 0. ],
[0. , 0.39632687, 0. ],
[0. , 0. , 0.90310853]]) and array([[ 0.027, 0.003, 0.003],
[ 0.003, 0.032, -0.007],
[ 0.003, -0.007, 0.035]])
Multiply matrix([[ 0.01041397, 0.00115711, 0.00115711],
[ 0.00118898, 0.01268246, -0.00277429],
[ 0.00270933, -0.00632176, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ],
[0. , 0.39632687, 0. ],
[0. , 0. , 0.90310853]])
Function passed variables 'c3' 'uani' 0.04 None
names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.B_11', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su'}
names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U']
_atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]]
_cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]]
Multiply array([[0.3857026 , 0. , 0. ],
[0. , 0.39632687, 0. ],
[0. , 0. , 0.90310853]]) and array([[ 0.044, 0.011, 0.003],
[ 0.011, 0.041, -0.01 ],
[ 0.003, -0.01 , 0.035]])
Multiply matrix([[ 0.01697091, 0.00424273, 0.00115711],
[ 0.0043596 , 0.0162494 , -0.00396327],
[ 0.00270933, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ],
[0. , 0.39632687, 0. ],
[0. , 0. , 0.90310853]])
Function passed variables 'c4' 'uani' 0.045 None
names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.B_11', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su'}
names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U']
_atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]]
_cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]]
Multiply array([[0.3857026 , 0. , 0. ],
[0. , 0.39632687, 0. ],
[0. , 0. , 0.90310853]]) and array([[ 0.057, 0.014, -0.006],
[ 0.014, 0.034, -0.01 ],
[-0.006, -0.01 , 0.045]])
Multiply matrix([[ 0.02198505, 0.00539984, -0.00231422],
[ 0.00554858, 0.01347511, -0.00396327],
[-0.00541865, -0.00903109, 0.04063988]]) and array([[0.3857026 , 0. , 0. ],
[0. , 0.39632687, 0. ],
[0. , 0. , 0.90310853]])
Function passed variables 'c5' 'uani' 0.045 None
names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.B_11', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su'}
names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U']
_atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]]
_cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]]
Multiply array([[0.3857026 , 0. , 0. ],
[0. , 0.39632687, 0. ],
[0. , 0. , 0.90310853]]) and array([[ 0.057, 0.011, -0.002],
[ 0.011, 0.042, -0.01 ],
[-0.002, -0.01 , 0.035]])
Multiply matrix([[ 0.02198505, 0.00424273, -0.00077141],
[ 0.0043596 , 0.01664573, -0.00396327],
[-0.00180622, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ],
[0. , 0.39632687, 0. ],
[0. , 0. , 0.90310853]])
Function passed variables 'c6' 'uani' 0.038 None
names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.B_11', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su'}
names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U']
_atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]]
_cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]]
Multiply array([[0.3857026 , 0. , 0. ],
[0. , 0.39632687, 0. ],
[0. , 0. , 0.90310853]]) and array([[ 0.044, 0.003, -0.002],
[ 0.003, 0.026, -0.005],
[-0.002, -0.005, 0.044]])
Multiply matrix([[ 0.01697091, 0.00115711, -0.00077141],
[ 0.00118898, 0.0103045 , -0.00198163],
[-0.00180622, -0.00451554, 0.03973678]]) and array([[0.3857026 , 0. , 0. ],
[0. , 0.39632687, 0. ],
[0. , 0. , 0.90310853]])
Function passed variables 'c7' 'uani' 0.029 None
names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.B_11', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su'}
names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U']
_atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]]
_cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]]
Multiply array([[0.3857026 , 0. , 0. ],
[0. , 0.39632687, 0. ],
[0. , 0. , 0.90310853]]) and array([[ 0.029, 0.005, 0.006],
[ 0.005, 0.028, -0.002],
[ 0.006, -0.002, 0.031]])
Multiply matrix([[ 0.01118538, 0.00192851, 0.00231422],
[ 0.00198163, 0.01109715, -0.00079265],
[ 0.00541865, -0.00180622, 0.02799636]]) and array([[0.3857026 , 0. , 0. ],
[0. , 0.39632687, 0. ],
[0. , 0. , 0.90310853]])
Adding _atom_site.tensor_beta, found pre-existing names: ['_atom_site.fract_x', '_atom_site.label', '_atom_site.u_iso_or_equiv', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.fract_z']
_atom_site.fract_x: is_value False provide_value False value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)']
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix', '_space_group_symop.r'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']}
_atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)']
_atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)']
_atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)']
_atom_site.u_iso_or_equiv: is_value False provide_value True value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)']
_atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani']
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Compound keyed packet: ['o1', 0.5505, 0.6374, 0.1605, 0.035, 'uani', 1.0, array([[ 0.00431423, -0.00122291, 0.00592163],
[-0.00122291, 0.00518347, -0.00250548],
[ 0.00592163, -0.00250548, 0.03507102]])]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([[ 0.00431423, -0.00122291, 0.00592163],
[-0.00122291, 0.00518347, -0.00250548],
[ 0.00592163, -0.00250548, 0.03507102]])
Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.RT']
Aliases for _space_group_symop.RT: []
Executing function for _space_group_symop.RT:
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Function passed variables array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
Function passed variables array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
Function passed variables array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
Function passed variables array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
Adding _space_group_symop.RT, found pre-existing names: ['_space_group_symop.r', '_space_group_symop.seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz']
_space_group_symop.r: is_value False provide_value False value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.rt'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']}
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4]
_space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Compound keyed packet: ['+x,+y,+z', 1, array([[1., 0., 0., 0.],
[0., 1., 0., 0.],
[0., 0., 1., 0.],
[0., 0., 0., 1.]]), array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]), array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])]
Multiply matrix([[ 0.00431423, -0.00122291, 0.00592163],
[-0.00122291, 0.00518347, -0.00250548],
[ 0.00592163, -0.00250548, 0.03507102]]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
Function passed variables 'o2' '1_555'
_atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)']
_atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)']
_atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)']
_atom_site.u_iso_or_equiv: is_value False provide_value True value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)']
_atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani']
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Keyed packet: ['o2', 0.4009, 0.5162, 0.229, 0.033, 'uiso', 1.0, array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04],
[-8.11221020e-19, 5.18347468e-03, -1.89944434e-18],
[ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]])]
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.u_11: is_value False provide_value True value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)']
_atom_site_aniso.u_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)']
_atom_site_aniso.u_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)']
_atom_site_aniso.u_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)']
_atom_site_aniso.u_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)']
_atom_site_aniso.u_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)']
_atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]]
Keyed packet: ['o2', 0.029, 0.031, 0.04, -0.008, 0.015, -0.01, array([[ 0.029, -0.008, 0.015],
[-0.008, 0.031, -0.01 ],
[ 0.015, -0.01 , 0.04 ]])]
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4]
_space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Keyed packet: ['+x,+y,+z', 1, array([[1., 0., 0., 0.],
[0., 1., 0., 0.],
[0., 0., 1., 0.],
[0., 0., 0., 1.]]), array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]), array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04],
[-8.11221020e-19, 5.18347468e-03, -1.89944434e-18],
[ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]])
Multiply matrix([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04],
[-8.11221020e-19, 5.18347468e-03, -1.89944434e-18],
[ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
Adding _model_site.adp_matrix_beta, found pre-existing names: ['_model_site.symop', '_model_site.label']
_model_site.symop: is_value False provide_value False value ['1_555', '1_555']
_model_site.adp_matrix_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]]]
ok
testEmptyKey (TestPyCIFRW.DicEvalTestCase)
Test that empty keys are not stored ... Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.rt'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_matrix_beta'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']}
Set _model_site.adp_matrix_beta to derived value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]]]
Function passed variables [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]]
_cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]]
Multiply matrix([[ 0.04969466, -0.01408649, 0.06820999],
[-0.01370887, 0.05810675, -0.02808647],
[ 0.0284118 , -0.01212214, 0.17155753]]) and array([[ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01],
[ 0.00000000e+00, 1.12100000e+01, 6.86414531e-16],
[ 0.00000000e+00, 0.00000000e+00, 4.92000000e+00]])
Multiply 2 and 9.869604401089358
Function passed variables [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]]
_cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]]
Multiply matrix([[ 5.65490924e-02, -9.34427827e-18, 1.92518387e-03],
[-1.54074396e-33, 5.81067512e-02, -2.09831779e-17],
[-1.82145965e-17, -5.65137526e-18, 1.32393634e-01]]) and array([[ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01],
[ 0.00000000e+00, 1.12100000e+01, 6.86414531e-16],
[ 0.00000000e+00, 0.00000000e+00, 4.92000000e+00]])
Multiply 2 and 9.869604401089358
Adding _model_site.adp_eigen_system, found pre-existing names: ['_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.label']
_model_site.adp_matrix_beta: is_value False provide_value False value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]]]
_model_site.adp_eigen_system: is_value False provide_value True value [[[0.05786242151335419, 0.537659550033893, -0.8426389638684545, 0.02969486198063539], [0.029407886983664387, 0.7520572535414277, 0.49519077216564394, 0.43496664993734646], [0.017247695996593163, -0.3812244688540813, -0.21153173693961522, 0.8999567926374205]], [[0.032999128154941965, 0.7071839130661621, -0.7071478278559411, 6.813768208244922e-17], [0.03299912815494196, -0.7070296408923963, -0.7070657321343073, -3.1099237348780336e-17], [0.03299912815494194, -1.569921172822389e-16, -1.570001311477903e-16, -1.0]]]
Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.rt'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']}
Set _model_site.adp_eigen_system to derived value [[[0.05786242151335419, 0.537659550033893, -0.8426389638684545, 0.02969486198063539], [0.029407886983664387, 0.7520572535414277, 0.49519077216564394, 0.43496664993734646], [0.017247695996593163, -0.3812244688540813, -0.21153173693961522, 0.8999567926374205]], [[0.032999128154941965, 0.7071839130661621, -0.7071478278559411, 6.813768208244922e-17], [0.03299912815494196, -0.7070296408923963, -0.7070657321343073, -3.1099237348780336e-17], [0.03299912815494194, -1.569921172822389e-16, -1.570001311477903e-16, -1.0]]]
adp eigensystem is: [[[0.05786242151335419, 0.537659550033893, -0.8426389638684545, 0.02969486198063539], [0.029407886983664387, 0.7520572535414277, 0.49519077216564394, 0.43496664993734646], [0.017247695996593163, -0.3812244688540813, -0.21153173693961522, 0.8999567926374205]], [[0.032999128154941965, 0.7071839130661621, -0.7071478278559411, 6.813768208244922e-17], [0.03299912815494196, -0.7070296408923963, -0.7070657321343073, -3.1099237348780336e-17], [0.03299912815494194, -1.569921172822389e-16, -1.570001311477903e-16, -1.0]]]
CIF_CORE3.0.06 is a DDLm dictionary
Import mode All applied to following frames
['_reflns.limit_k_min', '_geom_torsion.atom_site_label_3', '_geom_angle.atom_site_label_3', '_cell_measurement_refln.index_l', '_atom_type.radius_bond', '_atom_site.label_component_2', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_31', '_diffrn_orient_refln.index_h', '_diffrn_reflns_transf_matrix.33', '_atom_site.label_component_6', '_atom_type_scat.cromer_mann_a4', '_geom_angle.site_symmetry_2', '_geom_bond.site_symmetry_2', '_atom_site_aniso.u_23', '_diffrn_reflns.limit_h_min', '_atom_sites_fract_transform.mat_21', '_geom_hbond.site_symmetry_d', '_atom_site.fract_x', '_atom_sites_cartn_transform.mat_23', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns_transf_matrix.12', '_atom_site.label', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_c', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.u_23_su', '_cell.angle_beta_su', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_33', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_orient_refln.angle_psi', '_atom_type.atomic_number', '_atom_site_aniso.b_13', '_atom_sites_cartn_transform.mat_31', '_display_colour.hue', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.32', '_diffrn_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_type.electron_count', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_1', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_12', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_refln.index_k', '_geom_torsion.site_symmetry_4', '_cell.angle_alpha_su', '_diffrn_refln.angle_theta', '_space_group.name_schoenflies', '_exptl_crystal_appearance.hue', '_atom_type_scat.dispersion_real_cu', '_display_colour.red', '_atom_site_aniso.u_12', '_atom_sites_fract_transform.mat_33', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_y', '_diffrn_orient_refln.angle_kappa', '_atom_site.cartn_z', '_diffrn_refln.counts_peak', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_12', '_exptl_crystal_face.index_k', '_atom_site.label_component_5', '_geom_hbond.site_symmetry_h', '_atom_sites_cartn_transform.mat_11', '_cell.angle_gamma', '_geom_torsion.site_symmetry_2', '_cell.angle_gamma_su', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.11', '_cell.length_a_su', '_diffrn_refln.angle_chi', '_geom_contact.atom_site_label_2', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_x', '_diffrn_refln.angle_psi', '_diffrn_refln.angle_phi', '_exptl_crystal_face.diffr_phi', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_33_su', '_reflns.limit_l_min', '_diffrn_reflns.limit_k_min', '_geom_angle.site_symmetry_1', '_diffrn_refln.index_k', '_reflns.limit_h_min', '_diffrn_orient_refln.index_l', '_reflns.limit_h_max', '_cell.length_c', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_0', '_geom_contact.atom_site_label_1', '_cell_measurement_refln.index_k', '_atom_site_aniso.b_23', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a3', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_22', '_cell.length_a', '_atom_site_aniso.u_22_su', '_display_colour.green', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.mat_11', '_diffrn_reflns_transf_matrix.31', '_atom_site.fract_y_su', '_atom_site_aniso.u_13_su', '_atom_site.label_component_4', '_cell.angle_alpha', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_22_su', '_atom_type.display_colour', '_atom_site_aniso.b_33_su', '_atom_site.cartn_y_su', '_diffrn_refln.counts_total', '_atom_sites_cartn_transform.vec_3', '_atom_sites_fract_transform.mat_32', '_refln.index_l', '_diffrn_orient_refln.angle_chi', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.21', '_geom_hbond.atom_site_label_a', '_diffrn_source.target', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.mat_32', '_cell_measurement_refln.index_h', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_bg_2', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_model_site.display_colour', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c1', '_atom_site.cartn_x_su', '_atom_site.fract_z', '_exptl_crystal_face.diffr_chi', '_diffrn_orient_matrix.ub_33', '_diffrn_orient_matrix.ub_21', '_geom_torsion.atom_site_label_2', '_diffrn_orient_matrix.ub_13', '_model_site.symop', '_atom_site_aniso.b_22', '_cell.length_b', '_space_group.name_h-m_ref', '_geom_angle.site_symmetry_3', '_diffrn_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.index_h', '_diffrn_orient_matrix.ub_12', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site_aniso.b_11_su', '_cell.length_c_su', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_11', '_geom_torsion.site_symmetry_1', '_atom_sites_fract_transform.vec_1', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_h_max', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.diffr_kappa', '_exptl_crystal_face.index_l', '_atom_sites_cartn_transform.mat_33', '_atom_site.cartn_z_su', '_atom_site_aniso.u_22', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_x_su', '_atom_type_scat.cromer_mann_b1', '_geom_bond.site_symmetry_1', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.b_23_su', '_geom_torsion.atom_site_label_4', '_diffrn_standard_refln.index_k', '_atom_type_scat.hi_ang_fox_c3', '_atom_type_scat.dispersion_imag_mo', '_cell.length_b_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_reflns_transf_matrix.22', '_geom_hbond.atom_site_label_h', '_reflns.limit_k_max', '_refln.index_h', '_exptl_crystal_face.diffr_psi', '_reflns.limit_l_max', '_atom_site_aniso.u_12_su', '_atom_site_aniso.b_12', '_refln.index_k', '_geom_angle.atom_site_label_1', '_atom_type.atomic_mass', '_diffrn_refln.index_l', '_atom_site_aniso.b_12_su', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.hi_ang_fox_c0']
TEMPL_ATTR1.4.08 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_attr.cif to cached dictionaries
COM_VAL1.4.05 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_enum.cif to cached dictionaries
Loopable cats:['geom_torsion', 'diffrn_standard_refln', 'audit_author', 'diffrn_radiation_wavelength', 'atom_type', 'journal_index', 'space_group_symop', 'publ_contact_author', 'diffrn_reflns_class', 'citation_author', 'valence_param', 'geom_contact', 'citation', 'geom_bond', 'diffrn_orient_refln', 'model_site', 'publ_author', 'space_group_wyckoff', 'diffrn_attenuator', 'publ_body', 'valence_ref', 'space_group_generator', 'chemical_conn_bond', 'reflns_class', 'atom_site_aniso', 'atom_type_scat', 'geom_hbond', 'audit_link', 'display_colour', 'refine_ls_class', 'atom_site', 'diffrn_refln', 'citation_editor', 'exptl_crystal_face', 'reflns_scale', 'audit_contact_author', 'chemical_conn_atom', 'diffrn_scale_group', 'geom_angle', 'refln', 'publ_manuscript_incl_extra', 'cell_measurement_refln', 'reflns_shell']
Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']}
Expansion cat/obj values: {('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su']}
Keys for categories{'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_author': [['_audit_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'space_group_symop': [['_space_group_symop.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'valence_param': [['_valence_param.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation': [['_citation.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'publ_author': [['_publ_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_body': [['_publ_body.label']], 'valence_ref': [['_valence_ref.id']], 'space_group_generator': [['_space_group_generator.key']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_link': [['_audit_link.block_code']], 'display_colour': [['_display_colour.hue']], 'refine_ls_class': [['_refine_ls_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'audit_contact_author': [['_audit_contact_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']]}
Doing full dictionary initialisation
Target id: geom_torsion
Syntax error at position 1410, line 30857 token =, value =
Surrounding text: .atom_site_label_1 = m1.label
.atom_site_label_2 *= m2.label
.atom_site_label_3 = m3.label
Syntax error in method for geom_torsion; leaving as is
("<class 'SyntaxError'>", 'SyntaxError()')
File "/<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel
meth_ast = parser.parse(drel_expr+"\n",lexer=lexer)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse
return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack
tok = call_errorfunc(self.errorfunc, errtoken, self)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc
r = errorfunc(token)
File "/<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error
raise SyntaxError
None
Target id: _cell.orthogonal_matrix
Found explicit loop category alias: c for cell
Target id: _cell.reciprocal_length_b
Target id: _display_colour.rgb
Found explicit loop category alias: c for display_colour
Target id: _cell.vector_a
Target id: _geom_hbond.distance_ha
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _cell.reciprocal_vector_c
Found explicit loop category alias: c for cell
Target id: _space_group_symop.r
Target id: _refln.b_calc
Target id: _geom_hbond.angle_dha
Found explicit loop category alias: a for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _atom_sites_fract_transform.matrix
Found explicit loop category alias: a for atom_sites_fract_transform
Target id: _atom_site.type_symbol
Target id: atom_type
WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods)
typelist = list()
__pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_1', '_atom_site.restraints', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_23_su', '_atom_site.B_iso_or_equiv', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.label_component_2', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site.label_component_4', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_y', '_atom_site.Cartn_z_su', '_atom_site.type_symbol', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.label', '_atom_site.label_component_5', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.fract_xyz', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11_su', '_atom_site.description', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.occupancy_su', '_atom_site.disorder_assembly', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11', '_atom_site.constraints', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_22_su', '_atom_site.site_symmetry_order', '_atom_site.attached_hydrogens', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.occupancy', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_atom_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile)
if type not in typelist:
typelist = drel_runtime.aug_append(typelist,type)
for type in copy(typelist):
__dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]})
__dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']})
Target id: _space_group_symop.seitz_matrix
Target id: _atom_sites_cartn_transform.mat_23
Target id: _atom_type.radius_contact
Target id: _diffrn_orient_matrix.ubij
Found explicit loop category alias: o for diffrn_orient_matrix
Target id: _diffrn_orient_refln.hkl
Found explicit loop category alias: a for diffrn_orient_refln
Target id: _cell.vector_c
Target id: _cell.convert_uiso_to_uij
Found explicit loop category alias: c for cell
Target id: _geom_hbond.distance_da
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refln.hkl
Found explicit loop category alias: r for refln
Target id: _diffrn_reflns_transf_matrix.tij
Found explicit loop category alias: t for diffrn_reflns_transf_matrix
Target id: _diffrn_reflns.limit_max
Found explicit loop category alias: t for diffrn_reflns
Target id: _atom_sites_cartn_transform.mat_31
Target id: _refln.d_spacing
Target id: _refln.intensity_calc
Target id: _cell.reciprocal_angle_alpha
Found explicit loop category alias: c for cell
Target id: _refln.b_meas
Target id: _cell.vector_b
Target id: geom_contact
WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods)
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr'])
rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for __pi2 in __loop_range2:
if ciffile["_model_site.symop"][__pi2]!='1_555':
continue
radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2])
radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2])
label = ciffile["_model_site.label"][__pi2]
__pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_space_group_symop.id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range3 = range(len(ciffile[__pycitems[0]]))
for ns in __loop_range3:
axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns])
for i in range(drel_runtime.drel_dot(-1,2),2+1,1):
for j in range(drel_runtime.drel_dot(-1,2),2+1,1):
for k in range(drel_runtime.drel_dot(-1,2),2+1,1):
tran = list( StarList([i,j,k]))
bxyz = drel_runtime.drel_add(axyz,tran)
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz)
d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1]))
if d<radb or d>radc:
continue
__dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]})
__dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]})
__dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]})
__dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]})
__dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]})
Target id: _atom_type_scat.cromer_mann_coeffs
Found explicit loop category alias: t for atom_type_scat
Target id: _atom_sites_fract_transform.vector
Found explicit loop category alias: t for atom_sites_fract_transform
Target id: _exptl_crystal.colour
Target id: geom_bond
WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods)
dmin = ciffile['_geom.bond_distance_min']
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for i in __loop_range1:
rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for j in __loop_range2:
if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]:
continue
d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j]))
if d<dmin or d>(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])):
continue
__dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]})
__dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]})
__dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]})
__dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]})
__dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]})
Target id: _atom_type.key
Target id: model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Found category used as item tag: subscribing
Set sub_subject to atom_type
WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods)
atomlist = list()
__pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_1', '_atom_site.restraints', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_23_su', '_atom_site.B_iso_or_equiv', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.label_component_2', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site.label_component_4', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_y', '_atom_site.Cartn_z_su', '_atom_site.type_symbol', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.label', '_atom_site.label_component_5', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.fract_xyz', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11_su', '_atom_site.description', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.occupancy_su', '_atom_site.disorder_assembly', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11', '_atom_site.constraints', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_22_su', '_atom_site.site_symmetry_order', '_atom_site.attached_hydrogens', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.occupancy', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_atom_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
axyz = ciffile["_atom_site.fract_xyz"][__pi1]
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz)
radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond')
radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact')
ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"])
atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0]))
molelist = list()
dmin = ciffile['_geom.bond_distance_min']
m = 0
n = 0
for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist):
if m1!=0:
continue
m = drel_runtime.aug_add(m,1)
n = drel_runtime.aug_add(n,1)
molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m]))
atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m]))
while True:
connect = "no"
for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist):
if m2!=m:
continue
for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist):
dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_space_group_symop.id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for ns in __loop_range2:
axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns])
bxyz,tran = Closest( axyz,a2,ciffile)
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz)
d = numpy.linalg.norm( numpy.subtract(cxyz,c2))
if d>dmin and d<dmax:
ls = list( [ls3[0],Symop( drel_runtime.drel_add(ns,1),tran,ciffile)])
if ls not in drel_runtime.drel_strip( molelist,0):
n = drel_runtime.aug_add(n,1)
molelist = drel_runtime.aug_append(molelist,StarList([ls,bxyz,cxyz,rb3,rc3,n,m]))
atomlist = drel_runtime.aug_remove(atomlist,StarList([ls3,a3,c3,rb3,rc3,m]))
connect = "yes"
if connect=="no":
break
for ls,ax,cx,rb,rc,n,m in copy(molelist):
__dreltarget.update({'_model_site.label':__dreltarget.get('_model_site.label',[])+[ls[0]]})
__dreltarget.update({'_model_site.symop':__dreltarget.get('_model_site.symop',[])+[ls[1]]})
__dreltarget.update({'_model_site.fract_xyz':__dreltarget.get('_model_site.fract_xyz',[])+[ax]})
__dreltarget.update({'_model_site.Cartn_xyz':__dreltarget.get('_model_site.Cartn_xyz',[])+[cx]})
__dreltarget.update({'_model_site.radius_bond':__dreltarget.get('_model_site.radius_bond',[])+[rb]})
__dreltarget.update({'_model_site.radius_contact':__dreltarget.get('_model_site.radius_contact',[])+[rc]})
__dreltarget.update({'_model_site.index':__dreltarget.get('_model_site.index',[])+[n]})
__dreltarget.update({'_model_site.mole_index':__dreltarget.get('_model_site.mole_index',[])+[m]})
Target id: _atom_type.number_in_cell
Found explicit loop category alias: t for atom_type
Target id: _cell.reciprocal_length_a
Target id: _atom_type_scat.hi_ang_fox_coeffs
Found explicit loop category alias: t for atom_type_scat
Target id: _cell.reciprocal_angle_gamma
Found explicit loop category alias: c for cell
Target id: _atom_sites_cartn_transform.mat_12
Target id: _atom_sites_cartn_transform.matrix
Target id: _atom_sites_cartn_transform.mat_11
Target id: _refine_ls.r_factor_all
Target id: _atom_site_aniso.matrix_b
Found explicit loop category alias: a for atom_site_aniso
Target id: _space_group.crystal_system
Target id: _atom_type_scat.dispersion_real
Found explicit loop category alias: q for atom_type_scat
Target id: _geom_hbond.distance_dh
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _model_site.adp_matrix_beta
Found explicit loop category alias: m for model_site
Set sub_subject to atom_site
Set sub_subject to space_group_symop
Target id: _refine_ls.f_calc_precision
Target id: _model_site.type_symbol
Target id: _cell.reciprocal_vector_b
Found explicit loop category alias: c for cell
Target id: _refln.f_calc
Target id: _cell.reciprocal_vector_a
Found explicit loop category alias: c for cell
Target id: _atom_site_aniso.type_symbol
Target id: _diffrn_reflns.limit_min
Found explicit loop category alias: t for diffrn_reflns
Target id: _geom_angle.value
Found explicit loop category alias: a for geom_angle
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _model_site.cartn_xyz
Found explicit loop category alias: m for model_site
Target id: _atom_sites_cartn_transform.mat_21
Target id: _space_group_symop.t
Target id: _reflns.limit_min
Found explicit loop category alias: t for reflns
Target id: _cell.reciprocal_angle_beta
Found explicit loop category alias: c for cell
Target id: _refln.f_meas_su
Target id: _model_site.adp_eigen_system
Target id: _model_site.radius_bond
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Target id: _atom_site.fract_xyz
Found explicit loop category alias: a for atom_site
Target id: _refln.f_squared_calc
Target id: _cell_measurement_refln.hkl
Found explicit loop category alias: c for cell_measurement_refln
Target id: _atom_sites_cartn_transform.mat_13
Target id: _refine_diff.density_rms
Target id: _refln.f_meas
Target id: _atom_sites_cartn_transform.mat_32
Target id: _exptl_crystal_face.hkl
Found explicit loop category alias: f for exptl_crystal_face
Target id: _cell.reciprocal_metric_tensor
Found explicit loop category alias: c for cell
Target id: _atom_site_aniso.matrix_u
Found explicit loop category alias: a for atom_site_aniso
Target id: _space_group.multiplicity
Target id: _cell.atomic_mass
Target id: _refln.f_complex
Found explicit loop category alias: r for refln
Found category used as item tag: subscribing
Set sub_subject to atom_type_scat
Target id: _cell.reciprocal_orthogonal_matrix
Target id: _refln.a_meas
Target id: _refln.a_calc
Target id: _space_group_symop.id
Target id: _reflns_shell.d_res_limits
Found explicit loop category alias: s for reflns_shell
Target id: _atom_sites_cartn_transform.mat_22
Target id: _atom_type_scat.dispersion_imag
Found explicit loop category alias: q for atom_type_scat
Target id: _model_site.radius_contact
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Target id: _cell.reciprocal_length_c
Target id: _exptl_crystal.density_diffrn
Target id: _atom_site.cartn_xyz
Found explicit loop category alias: a for atom_site
Target id: _geom_contact.distance
Found explicit loop category alias: c for geom_contact
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refine_diff.density_min
Target id: _refln.form_factor_table
Found explicit loop category alias: r for refln
Target id: _refln.f_squared_meas
Target id: _atom_sites_cartn_transform.mat_33
Target id: _cell.convert_uij_to_betaij
Found explicit loop category alias: c for cell
Target id: _diffrn_refln.hkl
Found explicit loop category alias: a for diffrn_refln
Target id: geom_angle
WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods)
dmin = ciffile['_geom.bond_distance_min']
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for i in __loop_range1:
rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for j in __loop_range2:
if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]:
continue
v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i])
d1 = numpy.linalg.norm( v1)
if d1<dmin or d1>(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])):
continue
rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range3 = range(len(ciffile[__pycitems[0]]))
__loop_range3 = [a for a in __loop_range3 if a > j]
for k in __loop_range3:
if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]:
continue
v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i])
d2 = numpy.linalg.norm( v2)
if d2<dmin or d2>(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])):
continue
angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2)))))
__dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]})
__dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]})
__dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]})
__dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]})
__dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]})
__dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]})
__dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]})
__dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]})
Target id: _refln.sin_theta_over_lambda
Found explicit loop category alias: r for refln
Target id: _atom_type_scat.dispersion
Found explicit loop category alias: s for atom_type_scat
Target id: _cell.metric_tensor
Found explicit loop category alias: c for cell
Target id: _atom_sites_cartn_transform.vector
Target id: _model_site.fract_xyz
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refln.f_squared_meas_su
Target id: _reflns.limit_max
Found explicit loop category alias: t for reflns
Target id: _geom_bond.distance
Found explicit loop category alias: b for geom_bond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _atom_site.site_symmetry_multiplicity
Found explicit loop category alias: a for atom_site
Target id: _refine_diff.density_max
Target id: _exptl_crystal.f_000
Target id: _space_group_symop.rt
Target id: _refln.phase_calc
Target id: _diffrn_standard_refln.hkl
Found explicit loop category alias: d for diffrn_standard_refln
Target id: _atom_site.tensor_beta
Found explicit loop category alias: a for atom_site
Target id: _cell.volume
Found explicit loop category alias: c for cell
Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"]
Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }']
Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"]
Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }']
Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"]
ok
testFullCalcAlias (TestPyCIFRW.DicEvalTestCase)
Test that a calculation is performed if dependent datanames ... Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }']
Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"]
WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods)
def AtomType (s,ciffile):
m = len( s)
n = 1
if m>1 and s[1] not in '0123456789':
n = 2
if m>2 and s[2] in '+-':
n = 3
if m>3 and s[3] in '+-':
n = 4
AtomType = s[0:n]
return AtomType
WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods)
def Closest (v,w,ciffile):
d = numpy.subtract(v,w)
t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d))
Closest = list( [drel_runtime.drel_add(v,t),t])
return Closest
WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods)
def Symop (n,t,ciffile):
d = drel_runtime.drel_add(t,5)
Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2]))
return Symop
Set sub_subject to space_group_symop
WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods)
def SymEquiv (c,x,ciffile):
s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop')
SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile))
return SymEquiv
WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods)
def SymKey (s,ciffile):
if s=='.':
n = 1
else:
n = int( s[0])
SymKey = n
return SymKey
WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods)
def SeitzFromJones (j,ciffile):
joneschrs = "123456xyz/,+- "
s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64')
axis = 0
sign = 1
inum = 0
for i in range(0,numpy.subtract(len( j),1)+1,1):
c = j[i]
if c not in joneschrs:
print( 'illegal char in symmetry xyz')
if c==' ':
continue
if c==',':
axis = drel_runtime.aug_add(axis,1)
inum = 0
sign = 1
elif c=='+':
sign = drel_runtime.drel_dot(+1,1)
elif c=='-':
sign = drel_runtime.drel_dot(-1,1)
elif c=='x':
s[axis,0] = sign
elif c=='y':
s[axis,1] = sign
elif c=='z':
s[axis,2] = sign
else:
if inum==0:
m = int( c)
if inum==1 and c!='/':
print( 'illegal num in symmetry xyz')
if inum==2:
n = int( c)
if n==5:
print( 'illegal translation in symmetry xyz')
s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1]
sign = 1
inum = drel_runtime.aug_add(inum,1)
SeitzFromJones = s
return SeitzFromJones
WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods)
def SymLat (s,ciffile):
if s[0]==' ':
v = StarList([5,5,5])
else:
v = StarList([int( s[2]),int( s[3]),int( s[4])])
SymLat = numpy.subtract(v,5)
return SymLat
_atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H']
_atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0']
_atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008']
_atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24']
Keyed packet: ['O', '0', '15.999', '12']
All recursive calls will set allow_defaults to False
Recursion watch: call stack: ['_atom_type_scat.symbol']
Aliases for _atom_type_scat.symbol: [('_atom_type_scat.symbol', ['_atom_type_scat.symbol', '_atom_type_scat_symbol'])]
**Tried pullbacks, obtained for atom_type_scat {}
Warning: no way of deriving item _atom_type_scat.symbol, allow_defaults is False
All recursive calls will set allow_defaults to True
Recursion watch: call stack: ['_atom_type_scat.symbol']
Aliases for _atom_type_scat.symbol: [('_atom_type_scat.symbol', ['_atom_type_scat.symbol', '_atom_type_scat_symbol'])]
**Tried pullbacks, obtained for atom_type_scat {}
Warning: no way of deriving item _atom_type_scat.symbol, allow_defaults is True
In StarBlock.__getitem__, StarDerivationFailure('_atom_type_scat.symbol')
All recursive calls will set allow_defaults to False
Recursion watch: call stack: ['_atom_type_scat.symbol']
Aliases for _atom_type_scat.symbol: [('_atom_type_scat.symbol', ['_atom_type_scat.symbol', '_atom_type_scat_symbol'])]
**Tried pullbacks, obtained for atom_type_scat {}
Warning: no way of deriving item _atom_type_scat.symbol, allow_defaults is True
CIF_CORE3.0.06 is a DDLm dictionary
Import mode All applied to following frames
['_reflns.limit_k_min', '_geom_torsion.atom_site_label_3', '_geom_angle.atom_site_label_3', '_cell_measurement_refln.index_l', '_atom_type.radius_bond', '_atom_site.label_component_2', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_31', '_diffrn_orient_refln.index_h', '_diffrn_reflns_transf_matrix.33', '_atom_site.label_component_6', '_atom_type_scat.cromer_mann_a4', '_geom_angle.site_symmetry_2', '_geom_bond.site_symmetry_2', '_atom_site_aniso.u_23', '_diffrn_reflns.limit_h_min', '_atom_sites_fract_transform.mat_21', '_geom_hbond.site_symmetry_d', '_atom_site.fract_x', '_atom_sites_cartn_transform.mat_23', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns_transf_matrix.12', '_atom_site.label', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_c', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.u_23_su', '_cell.angle_beta_su', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_33', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_orient_refln.angle_psi', '_atom_type.atomic_number', '_atom_site_aniso.b_13', '_atom_sites_cartn_transform.mat_31', '_display_colour.hue', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.32', '_diffrn_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_type.electron_count', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_1', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_12', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_refln.index_k', '_geom_torsion.site_symmetry_4', '_cell.angle_alpha_su', '_diffrn_refln.angle_theta', '_space_group.name_schoenflies', '_exptl_crystal_appearance.hue', '_atom_type_scat.dispersion_real_cu', '_display_colour.red', '_atom_site_aniso.u_12', '_atom_sites_fract_transform.mat_33', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_y', '_diffrn_orient_refln.angle_kappa', '_atom_site.cartn_z', '_diffrn_refln.counts_peak', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_12', '_exptl_crystal_face.index_k', '_atom_site.label_component_5', '_geom_hbond.site_symmetry_h', '_atom_sites_cartn_transform.mat_11', '_cell.angle_gamma', '_geom_torsion.site_symmetry_2', '_cell.angle_gamma_su', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.11', '_cell.length_a_su', '_diffrn_refln.angle_chi', '_geom_contact.atom_site_label_2', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_x', '_diffrn_refln.angle_psi', '_diffrn_refln.angle_phi', '_exptl_crystal_face.diffr_phi', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_33_su', '_reflns.limit_l_min', '_diffrn_reflns.limit_k_min', '_geom_angle.site_symmetry_1', '_diffrn_refln.index_k', '_reflns.limit_h_min', '_diffrn_orient_refln.index_l', '_reflns.limit_h_max', '_cell.length_c', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_0', '_geom_contact.atom_site_label_1', '_cell_measurement_refln.index_k', '_atom_site_aniso.b_23', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a3', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_22', '_cell.length_a', '_atom_site_aniso.u_22_su', '_display_colour.green', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.mat_11', '_diffrn_reflns_transf_matrix.31', '_atom_site.fract_y_su', '_atom_site_aniso.u_13_su', '_atom_site.label_component_4', '_cell.angle_alpha', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_22_su', '_atom_type.display_colour', '_atom_site_aniso.b_33_su', '_atom_site.cartn_y_su', '_diffrn_refln.counts_total', '_atom_sites_cartn_transform.vec_3', '_atom_sites_fract_transform.mat_32', '_refln.index_l', '_diffrn_orient_refln.angle_chi', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.21', '_geom_hbond.atom_site_label_a', '_diffrn_source.target', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.mat_32', '_cell_measurement_refln.index_h', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_bg_2', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_model_site.display_colour', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c1', '_atom_site.cartn_x_su', '_atom_site.fract_z', '_exptl_crystal_face.diffr_chi', '_diffrn_orient_matrix.ub_33', '_diffrn_orient_matrix.ub_21', '_geom_torsion.atom_site_label_2', '_diffrn_orient_matrix.ub_13', '_model_site.symop', '_atom_site_aniso.b_22', '_cell.length_b', '_space_group.name_h-m_ref', '_geom_angle.site_symmetry_3', '_diffrn_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.index_h', '_diffrn_orient_matrix.ub_12', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site_aniso.b_11_su', '_cell.length_c_su', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_11', '_geom_torsion.site_symmetry_1', '_atom_sites_fract_transform.vec_1', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_h_max', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.diffr_kappa', '_exptl_crystal_face.index_l', '_atom_sites_cartn_transform.mat_33', '_atom_site.cartn_z_su', '_atom_site_aniso.u_22', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_x_su', '_atom_type_scat.cromer_mann_b1', '_geom_bond.site_symmetry_1', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.b_23_su', '_geom_torsion.atom_site_label_4', '_diffrn_standard_refln.index_k', '_atom_type_scat.hi_ang_fox_c3', '_atom_type_scat.dispersion_imag_mo', '_cell.length_b_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_reflns_transf_matrix.22', '_geom_hbond.atom_site_label_h', '_reflns.limit_k_max', '_refln.index_h', '_exptl_crystal_face.diffr_psi', '_reflns.limit_l_max', '_atom_site_aniso.u_12_su', '_atom_site_aniso.b_12', '_refln.index_k', '_geom_angle.atom_site_label_1', '_atom_type.atomic_mass', '_diffrn_refln.index_l', '_atom_site_aniso.b_12_su', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.hi_ang_fox_c0']
TEMPL_ATTR1.4.08 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_attr.cif to cached dictionaries
COM_VAL1.4.05 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_enum.cif to cached dictionaries
Loopable cats:['geom_torsion', 'diffrn_standard_refln', 'audit_author', 'diffrn_radiation_wavelength', 'atom_type', 'journal_index', 'space_group_symop', 'publ_contact_author', 'diffrn_reflns_class', 'citation_author', 'valence_param', 'geom_contact', 'citation', 'geom_bond', 'diffrn_orient_refln', 'model_site', 'publ_author', 'space_group_wyckoff', 'diffrn_attenuator', 'publ_body', 'valence_ref', 'space_group_generator', 'chemical_conn_bond', 'reflns_class', 'atom_site_aniso', 'atom_type_scat', 'geom_hbond', 'audit_link', 'display_colour', 'refine_ls_class', 'atom_site', 'diffrn_refln', 'citation_editor', 'exptl_crystal_face', 'reflns_scale', 'audit_contact_author', 'chemical_conn_atom', 'diffrn_scale_group', 'geom_angle', 'refln', 'publ_manuscript_incl_extra', 'cell_measurement_refln', 'reflns_shell']
Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']}
Expansion cat/obj values: {('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su']}
Keys for categories{'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_author': [['_audit_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'space_group_symop': [['_space_group_symop.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'valence_param': [['_valence_param.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation': [['_citation.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'publ_author': [['_publ_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_body': [['_publ_body.label']], 'valence_ref': [['_valence_ref.id']], 'space_group_generator': [['_space_group_generator.key']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_link': [['_audit_link.block_code']], 'display_colour': [['_display_colour.hue']], 'refine_ls_class': [['_refine_ls_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'audit_contact_author': [['_audit_contact_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']]}
Doing full dictionary initialisation
Target id: geom_torsion
Syntax error at position 1410, line 36911 token =, value =
Surrounding text: .atom_site_label_1 = m1.label
.atom_site_label_2 *= m2.label
.atom_site_label_3 = m3.label
Syntax error in method for geom_torsion; leaving as is
("<class 'SyntaxError'>", 'SyntaxError()')
File "/<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel
meth_ast = parser.parse(drel_expr+"\n",lexer=lexer)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse
return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack
tok = call_errorfunc(self.errorfunc, errtoken, self)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc
r = errorfunc(token)
File "/<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error
raise SyntaxError
None
Target id: _cell.orthogonal_matrix
Found explicit loop category alias: c for cell
Target id: _cell.reciprocal_length_b
Target id: _display_colour.rgb
Found explicit loop category alias: c for display_colour
Target id: _cell.vector_a
Target id: _geom_hbond.distance_ha
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _cell.reciprocal_vector_c
Found explicit loop category alias: c for cell
Target id: _space_group_symop.r
Target id: _refln.b_calc
Target id: _geom_hbond.angle_dha
Found explicit loop category alias: a for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _atom_sites_fract_transform.matrix
Found explicit loop category alias: a for atom_sites_fract_transform
Target id: _atom_site.type_symbol
Target id: atom_type
WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods)
typelist = list()
__pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_1', '_atom_site.restraints', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_23_su', '_atom_site.B_iso_or_equiv', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.label_component_2', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site.label_component_4', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_y', '_atom_site.Cartn_z_su', '_atom_site.type_symbol', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.label', '_atom_site.label_component_5', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.fract_xyz', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11_su', '_atom_site.description', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.occupancy_su', '_atom_site.disorder_assembly', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11', '_atom_site.constraints', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_22_su', '_atom_site.site_symmetry_order', '_atom_site.attached_hydrogens', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.occupancy', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_atom_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile)
if type not in typelist:
typelist = drel_runtime.aug_append(typelist,type)
for type in copy(typelist):
__dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]})
__dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']})
Target id: _space_group_symop.seitz_matrix
Target id: _atom_sites_cartn_transform.mat_23
Target id: _atom_type.radius_contact
Target id: _diffrn_orient_matrix.ubij
Found explicit loop category alias: o for diffrn_orient_matrix
Target id: _diffrn_orient_refln.hkl
Found explicit loop category alias: a for diffrn_orient_refln
Target id: _cell.vector_c
Target id: _cell.convert_uiso_to_uij
Found explicit loop category alias: c for cell
Target id: _geom_hbond.distance_da
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refln.hkl
Found explicit loop category alias: r for refln
Target id: _diffrn_reflns_transf_matrix.tij
Found explicit loop category alias: t for diffrn_reflns_transf_matrix
Target id: _diffrn_reflns.limit_max
Found explicit loop category alias: t for diffrn_reflns
Target id: _atom_sites_cartn_transform.mat_31
Target id: _refln.d_spacing
Target id: _refln.intensity_calc
Target id: _cell.reciprocal_angle_alpha
Found explicit loop category alias: c for cell
Target id: _refln.b_meas
Target id: _cell.vector_b
Target id: geom_contact
WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods)
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr'])
rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for __pi2 in __loop_range2:
if ciffile["_model_site.symop"][__pi2]!='1_555':
continue
radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2])
radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2])
label = ciffile["_model_site.label"][__pi2]
__pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_space_group_symop.id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range3 = range(len(ciffile[__pycitems[0]]))
for ns in __loop_range3:
axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns])
for i in range(drel_runtime.drel_dot(-1,2),2+1,1):
for j in range(drel_runtime.drel_dot(-1,2),2+1,1):
for k in range(drel_runtime.drel_dot(-1,2),2+1,1):
tran = list( StarList([i,j,k]))
bxyz = drel_runtime.drel_add(axyz,tran)
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz)
d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1]))
if d<radb or d>radc:
continue
__dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]})
__dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]})
__dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]})
__dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]})
__dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]})
Target id: _atom_type_scat.cromer_mann_coeffs
Found explicit loop category alias: t for atom_type_scat
Target id: _atom_sites_fract_transform.vector
Found explicit loop category alias: t for atom_sites_fract_transform
Target id: _exptl_crystal.colour
Target id: geom_bond
WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods)
dmin = ciffile['_geom.bond_distance_min']
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for i in __loop_range1:
rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for j in __loop_range2:
if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]:
continue
d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j]))
if d<dmin or d>(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])):
continue
__dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]})
__dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]})
__dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]})
__dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]})
__dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]})
Target id: _atom_type.key
Target id: model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Found category used as item tag: subscribing
Set sub_subject to atom_type
WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods)
atomlist = list()
__pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_1', '_atom_site.restraints', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_23_su', '_atom_site.B_iso_or_equiv', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.label_component_2', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site.label_component_4', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_y', '_atom_site.Cartn_z_su', '_atom_site.type_symbol', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.label', '_atom_site.label_component_5', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.fract_xyz', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11_su', '_atom_site.description', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.occupancy_su', '_atom_site.disorder_assembly', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11', '_atom_site.constraints', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_22_su', '_atom_site.site_symmetry_order', '_atom_site.attached_hydrogens', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.occupancy', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_atom_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
axyz = ciffile["_atom_site.fract_xyz"][__pi1]
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz)
radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond')
radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact')
ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"])
atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0]))
molelist = list()
dmin = ciffile['_geom.bond_distance_min']
m = 0
n = 0
for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist):
if m1!=0:
continue
m = drel_runtime.aug_add(m,1)
n = drel_runtime.aug_add(n,1)
molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m]))
atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m]))
while True:
connect = "no"
for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist):
if m2!=m:
continue
for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist):
dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_space_group_symop.id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for ns in __loop_range2:
axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns])
bxyz,tran = Closest( axyz,a2,ciffile)
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz)
d = numpy.linalg.norm( numpy.subtract(cxyz,c2))
if d>dmin and d<dmax:
ls = list( [ls3[0],Symop( drel_runtime.drel_add(ns,1),tran,ciffile)])
if ls not in drel_runtime.drel_strip( molelist,0):
n = drel_runtime.aug_add(n,1)
molelist = drel_runtime.aug_append(molelist,StarList([ls,bxyz,cxyz,rb3,rc3,n,m]))
atomlist = drel_runtime.aug_remove(atomlist,StarList([ls3,a3,c3,rb3,rc3,m]))
connect = "yes"
if connect=="no":
break
for ls,ax,cx,rb,rc,n,m in copy(molelist):
__dreltarget.update({'_model_site.label':__dreltarget.get('_model_site.label',[])+[ls[0]]})
__dreltarget.update({'_model_site.symop':__dreltarget.get('_model_site.symop',[])+[ls[1]]})
__dreltarget.update({'_model_site.fract_xyz':__dreltarget.get('_model_site.fract_xyz',[])+[ax]})
__dreltarget.update({'_model_site.Cartn_xyz':__dreltarget.get('_model_site.Cartn_xyz',[])+[cx]})
__dreltarget.update({'_model_site.radius_bond':__dreltarget.get('_model_site.radius_bond',[])+[rb]})
__dreltarget.update({'_model_site.radius_contact':__dreltarget.get('_model_site.radius_contact',[])+[rc]})
__dreltarget.update({'_model_site.index':__dreltarget.get('_model_site.index',[])+[n]})
__dreltarget.update({'_model_site.mole_index':__dreltarget.get('_model_site.mole_index',[])+[m]})
Target id: _atom_type.number_in_cell
Found explicit loop category alias: t for atom_type
Target id: _cell.reciprocal_length_a
Target id: _atom_type_scat.hi_ang_fox_coeffs
Found explicit loop category alias: t for atom_type_scat
Target id: _cell.reciprocal_angle_gamma
Found explicit loop category alias: c for cell
Target id: _atom_sites_cartn_transform.mat_12
Target id: _atom_sites_cartn_transform.matrix
Target id: _atom_sites_cartn_transform.mat_11
Target id: _refine_ls.r_factor_all
Target id: _atom_site_aniso.matrix_b
Found explicit loop category alias: a for atom_site_aniso
Target id: _space_group.crystal_system
Target id: _atom_type_scat.dispersion_real
Found explicit loop category alias: q for atom_type_scat
Target id: _geom_hbond.distance_dh
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _model_site.adp_matrix_beta
Found explicit loop category alias: m for model_site
Set sub_subject to atom_site
Set sub_subject to space_group_symop
Target id: _refine_ls.f_calc_precision
Target id: _model_site.type_symbol
Target id: _cell.reciprocal_vector_b
Found explicit loop category alias: c for cell
Target id: _refln.f_calc
Target id: _cell.reciprocal_vector_a
Found explicit loop category alias: c for cell
Target id: _atom_site_aniso.type_symbol
Target id: _diffrn_reflns.limit_min
Found explicit loop category alias: t for diffrn_reflns
Target id: _geom_angle.value
Found explicit loop category alias: a for geom_angle
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _model_site.cartn_xyz
Found explicit loop category alias: m for model_site
Target id: _atom_sites_cartn_transform.mat_21
Target id: _space_group_symop.t
Target id: _reflns.limit_min
Found explicit loop category alias: t for reflns
Target id: _cell.reciprocal_angle_beta
Found explicit loop category alias: c for cell
Target id: _refln.f_meas_su
Target id: _model_site.adp_eigen_system
Target id: _model_site.radius_bond
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Target id: _atom_site.fract_xyz
Found explicit loop category alias: a for atom_site
Target id: _refln.f_squared_calc
Target id: _cell_measurement_refln.hkl
Found explicit loop category alias: c for cell_measurement_refln
Target id: _atom_sites_cartn_transform.mat_13
Target id: _refine_diff.density_rms
Target id: _refln.f_meas
Target id: _atom_sites_cartn_transform.mat_32
Target id: _exptl_crystal_face.hkl
Found explicit loop category alias: f for exptl_crystal_face
Target id: _cell.reciprocal_metric_tensor
Found explicit loop category alias: c for cell
Target id: _atom_site_aniso.matrix_u
Found explicit loop category alias: a for atom_site_aniso
Target id: _space_group.multiplicity
Target id: _cell.atomic_mass
Target id: _refln.f_complex
Found explicit loop category alias: r for refln
Found category used as item tag: subscribing
Set sub_subject to atom_type_scat
Target id: _cell.reciprocal_orthogonal_matrix
Target id: _refln.a_meas
Target id: _refln.a_calc
Target id: _space_group_symop.id
Target id: _reflns_shell.d_res_limits
Found explicit loop category alias: s for reflns_shell
Target id: _atom_sites_cartn_transform.mat_22
Target id: _atom_type_scat.dispersion_imag
Found explicit loop category alias: q for atom_type_scat
Target id: _model_site.radius_contact
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Target id: _cell.reciprocal_length_c
Target id: _exptl_crystal.density_diffrn
Target id: _atom_site.cartn_xyz
Found explicit loop category alias: a for atom_site
Target id: _geom_contact.distance
Found explicit loop category alias: c for geom_contact
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refine_diff.density_min
Target id: _refln.form_factor_table
Found explicit loop category alias: r for refln
Target id: _refln.f_squared_meas
Target id: _atom_sites_cartn_transform.mat_33
Target id: _cell.convert_uij_to_betaij
Found explicit loop category alias: c for cell
Target id: _diffrn_refln.hkl
Found explicit loop category alias: a for diffrn_refln
Target id: geom_angle
WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods)
dmin = ciffile['_geom.bond_distance_min']
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for i in __loop_range1:
rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for j in __loop_range2:
if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]:
continue
v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i])
d1 = numpy.linalg.norm( v1)
if d1<dmin or d1>(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])):
continue
rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range3 = range(len(ciffile[__pycitems[0]]))
__loop_range3 = [a for a in __loop_range3 if a > j]
for k in __loop_range3:
if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]:
continue
v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i])
d2 = numpy.linalg.norm( v2)
if d2<dmin or d2>(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])):
continue
angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2)))))
__dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]})
__dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]})
__dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]})
__dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]})
__dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]})
__dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]})
__dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]})
__dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]})
Target id: _refln.sin_theta_over_lambda
Found explicit loop category alias: r for refln
Target id: _atom_type_scat.dispersion
Found explicit loop category alias: s for atom_type_scat
Target id: _cell.metric_tensor
Found explicit loop category alias: c for cell
Target id: _atom_sites_cartn_transform.vector
Target id: _model_site.fract_xyz
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refln.f_squared_meas_su
Target id: _reflns.limit_max
Found explicit loop category alias: t for reflns
Target id: _geom_bond.distance
Found explicit loop category alias: b for geom_bond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _atom_site.site_symmetry_multiplicity
Found explicit loop category alias: a for atom_site
Target id: _refine_diff.density_max
Target id: _exptl_crystal.f_000
Target id: _space_group_symop.rt
Target id: _refln.phase_calc
Target id: _diffrn_standard_refln.hkl
Found explicit loop category alias: d for diffrn_standard_refln
Target id: _atom_site.tensor_beta
Found explicit loop category alias: a for atom_site
Target id: _cell.volume
Found explicit loop category alias: c for cell
Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"]
Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }']
Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"]
Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }']
Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"]
Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }']
Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"]
WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods)
def AtomType (s,ciffile):
m = len( s)
n = 1
if m>1 and s[1] not in '0123456789':
n = 2
if m>2 and s[2] in '+-':
n = 3
if m>3 and s[3] in '+-':
n = 4
AtomType = s[0:n]
return AtomType
WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods)
def Closest (v,w,ciffile):
d = numpy.subtract(v,w)
t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d))
Closest = list( [drel_runtime.drel_add(v,t),t])
return Closest
WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods)
def Symop (n,t,ciffile):
d = drel_runtime.drel_add(t,5)
Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2]))
return Symop
Set sub_subject to space_group_symop
WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods)
def SymEquiv (c,x,ciffile):
s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop')
SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile))
return SymEquiv
WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods)
def SymKey (s,ciffile):
if s=='.':
n = 1
else:
n = int( s[0])
SymKey = n
return SymKey
WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods)
def SeitzFromJones (j,ciffile):
joneschrs = "123456xyz/,+- "
s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64')
axis = 0
sign = 1
inum = 0
for i in range(0,numpy.subtract(len( j),1)+1,1):
c = j[i]
if c not in joneschrs:
print( 'illegal char in symmetry xyz')
if c==' ':
continue
if c==',':
axis = drel_runtime.aug_add(axis,1)
inum = 0
sign = 1
elif c=='+':
sign = drel_runtime.drel_dot(+1,1)
elif c=='-':
sign = drel_runtime.drel_dot(-1,1)
elif c=='x':
s[axis,0] = sign
elif c=='y':
s[axis,1] = sign
elif c=='z':
s[axis,2] = sign
else:
if inum==0:
m = int( c)
if inum==1 and c!='/':
print( 'illegal num in symmetry xyz')
if inum==2:
n = int( c)
if n==5:
print( 'illegal translation in symmetry xyz')
s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1]
sign = 1
inum = drel_runtime.aug_add(inum,1)
SeitzFromJones = s
return SeitzFromJones
WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods)
def SymLat (s,ciffile):
if s[0]==' ':
v = StarList([5,5,5])
else:
v = StarList([int( s[2]),int( s[3]),int( s[4])])
SymLat = numpy.subtract(v,5)
return SymLat
All recursive calls will set allow_defaults to False
Recursion watch: call stack: ['_refln.F_calc']
Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])]
Executing function for _refln.f_calc:
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex']
Aliases for _refln.f_complex: []
Executing function for _refln.f_complex:
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.hkl']
Aliases for _refln.hkl: [('_refln.hkl', ['_refln.hkl'])]
Executing function for _refln.hkl:
_refln.index_h: is_value False provide_value True value ['0', '0', '1']
_refln.index_k: is_value False provide_value True value ['0', '1', '1']
_refln.index_l: is_value False provide_value True value ['3', '1', '1']
Function passed variables 0 0 3
Function passed variables 0 1 1
Function passed variables 1 1 1
Adding _refln.hkl, found pre-existing names: ['_refln.index_l', '_refln.f_meas', '_refln.index_h', '_refln.index_k']
_refln.index_l: is_value False provide_value False value ['3', '1', '1']
_refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]]
Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl']}
Set _refln.hkl to derived value [[0, 0, 3], [0, 1, 1], [1, 1, 1]]
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table']
Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])]
Executing function for _refln.form_factor_table:
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda']
Aliases for _refln.sin_theta_over_lambda: [('_refln.sin_theta_over_lambda', ['_refln.sin_theta_over_lambda', '_refln_sint/lambda', '_refln_sin_theta_over_lambda', '_refln.sint_over_lambda'])]
Executing function for _refln.sin_theta_over_lambda:
_refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]]
Function passed variables array([0, 0, 3])
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor']
Aliases for _cell.reciprocal_metric_tensor: []
Executing function for _cell.reciprocal_metric_tensor:
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a']
Aliases for _cell.reciprocal_vector_a: []
Executing function for _cell.reciprocal_vector_a:
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_b']
Aliases for _cell.vector_b: []
Executing function for _cell.vector_b:
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_b', '_cell.orthogonal_matrix']
Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])]
Executing function for _cell.orthogonal_matrix:
_cell.length_a: is_value False provide_value True value '11.520(12)'
_cell.angle_beta: is_value False provide_value True value '90.8331(5)'
Multiply 11.52 and 0.9998942911478927
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_b', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma']
Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])]
Executing function for _cell.reciprocal_angle_gamma:
_cell.angle_alpha: is_value False provide_value True value '90.00000'
_cell.angle_beta: is_value False provide_value True value '90.8331(5)'
Multiply 6.123233995736766e-17 and -0.014539825647274367
_cell.angle_gamma: is_value False provide_value True value '90.00000'
_cell.angle_alpha: is_value False provide_value True value '90.00000'
_cell.angle_beta: is_value False provide_value True value '90.8331(5)'
Multiply 1.0 and 0.9998942911478927
Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001
Multiply 11.518782234023725 and 1.0
_cell.length_a: is_value False provide_value True value '11.520(12)'
Multiply -1 and 11.52
_cell.angle_beta: is_value False provide_value True value '90.8331(5)'
Multiply -11.52 and 0.9998942911478927
_cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001
Multiply -11.518782234023725 and -1.6081226496766364e-16
_cell.length_b: is_value False provide_value True value '11.210(11)'
_cell.angle_alpha: is_value False provide_value True value '90.00000'
Multiply 11.21 and 1.0
_cell.length_a: is_value False provide_value True value '11.520(12)'
_cell.angle_beta: is_value False provide_value True value '90.8331(5)'
Multiply 11.52 and -0.014539825647274367
_cell.length_b: is_value False provide_value True value '11.210(11)'
_cell.angle_alpha: is_value False provide_value True value '90.00000'
Multiply 11.21 and 6.123233995736766e-17
_cell.length_c: is_value False provide_value True value '4.920(5)'
Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[0., 1., 0.]])
Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16])
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_c']
Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])]
Executing function for _cell.vector_c:
_cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]])
Set _cell.vector_c to derived value array([0. , 0. , 4.92])
_cell.volume: is_value False provide_value True value '635.3'
Set _cell.reciprocal_vector_a to derived value array([0.08681442, 0. , 0. ])
_cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0]
Multiply array([0.08681442, 0. , 0. ]) and array([0.08681442, 0. , 0. ])
_cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0]
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_b']
Aliases for _cell.reciprocal_vector_b: []
Executing function for _cell.reciprocal_vector_b:
_cell.vector_c: is_value False provide_value True value [0.0, 0.0, 4.92]
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_b', '_cell.vector_a']
Aliases for _cell.vector_a: []
Executing function for _cell.vector_a:
_cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[1., 0., 0.]])
Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01])
_cell.volume: is_value False provide_value True value '635.3'
Set _cell.reciprocal_vector_b to derived value array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00])
Multiply array([0.08681442, 0. , 0. ]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00])
_cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0]
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_c']
Aliases for _cell.reciprocal_vector_c: []
Executing function for _cell.reciprocal_vector_c:
_cell.vector_a: is_value False provide_value True value [11.518782234023725, 1.8523614607226397e-15, -0.1674987914566007]
_cell.vector_b: is_value False provide_value True value [0.0, 11.21, 6.864145309220915e-16]
_cell.volume: is_value False provide_value True value '635.3'
Set _cell.reciprocal_vector_c to derived value array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01])
Multiply array([0.08681442, 0. , 0. ]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01])
_cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0]
_cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0]
Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([0.08681442, 0. , 0. ])
_cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0]
_cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0]
Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00])
_cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0]
_cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923]
Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01])
_cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923]
_cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0]
Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([0.08681442, 0. , 0. ])
_cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923]
_cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0]
Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00])
_cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923]
_cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923]
Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01])
Set _cell.reciprocal_metric_tensor to derived value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]]
Multiply array([0, 0, 3]) and [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]]
Multiply array([ 7.69753283e-04, -3.45783976e-18, 1.23959475e-01]) and array([0, 0, 3])
Function passed variables array([0, 1, 1])
_cell.reciprocal_metric_tensor: is_value False provide_value True value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]]
Multiply array([0, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04],
[-1.24538561e-18, 7.95766460e-03, -1.15261325e-18],
[ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]])
Multiply array([0.00025658, 0.00795766, 0.04131982]) and array([0, 1, 1])
Function passed variables array([1, 1, 1])
_cell.reciprocal_metric_tensor: is_value False provide_value True value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]]
Multiply array([1, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04],
[-1.24538561e-18, 7.95766460e-03, -1.15261325e-18],
[ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]])
Multiply array([0.00779333, 0.00795766, 0.04157641]) and array([1, 1, 1])
Adding _refln.sin_theta_over_lambda, found pre-existing names: ['_refln.hkl', '_refln.index_l', '_refln.f_meas', '_refln.index_h', '_refln.index_k']
_refln.hkl: is_value False provide_value False value [[0, 0, 3], [0, 1, 1], [1, 1, 1]]
_refln.sin_theta_over_lambda: is_value True provide_value True value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973]
Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']}
Set _refln.sin_theta_over_lambda to derived value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973]
Function passed variables 0.3049091767668818
names in cat = {'_atom_type.key', '_atom_type.oxidation_number', '_atom_type_scat.dispersion', '_atom_type_scat.dispersion_real_mo', '_atom_type.electron_count', '_atom_type.analytical_mass_percent', '_atom_type_scat.length_neutron', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type.display_colour', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.number_in_cell', '_atom_type_scat.dispersion_source', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.versus_stol_list', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type.radius_bond', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.symbol', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.dispersion_real', '_atom_type.radius_contact', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.Cromer_Mann_c', '_atom_type.description'}
names in cat -> ['_atom_type.oxidation_number', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type.number_in_cell', '_atom_type.atomic_mass', '_atom_type.symbol', '_atom_type_scat.dispersion_real']
_atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0']
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe']
Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])]
Warning: no way of deriving item _diffrn_radiation.probe, allow_defaults is False
Derivation of _diffrn_radiation.probe failed, None returned
Warning: no way of deriving item _refln.form_factor_table, allow_defaults is False
Derivation of _refln.form_factor_table failed, None returned
Warning: no way of deriving item _refln.f_complex, allow_defaults is False
Derivation of _refln.f_complex failed, None returned
Warning: no way of deriving item _refln.f_calc, allow_defaults is False
All recursive calls will set allow_defaults to True
Recursion watch: call stack: ['_refln.F_calc']
Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])]
Executing function for _refln.f_calc:
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex']
Aliases for _refln.f_complex: []
Executing function for _refln.f_complex:
_refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]]
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table']
Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])]
Executing function for _refln.form_factor_table:
_refln.sin_theta_over_lambda: is_value True provide_value True value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973]
Function passed variables 0.3049091767668818
names in cat = {'_atom_type.key', '_atom_type.oxidation_number', '_atom_type_scat.dispersion', '_atom_type_scat.dispersion_real_mo', '_atom_type.electron_count', '_atom_type.analytical_mass_percent', '_atom_type_scat.length_neutron', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type.display_colour', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.number_in_cell', '_atom_type_scat.dispersion_source', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.versus_stol_list', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type.radius_bond', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.symbol', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.dispersion_real', '_atom_type.radius_contact', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.Cromer_Mann_c', '_atom_type.description'}
names in cat -> ['_atom_type.oxidation_number', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type.number_in_cell', '_atom_type.atomic_mass', '_atom_type.symbol', '_atom_type_scat.dispersion_real']
_atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0']
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe']
Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])]
Set _diffrn_radiation.probe to derived value 'x-ray'
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs']
Aliases for _atom_type_scat.cromer_mann_coeffs: []
Executing function for _atom_type_scat.cromer_mann_coeffs:
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_c']
Aliases for _atom_type_scat.cromer_mann_c: []
_atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H']
Indexed on _atom_type.symbol to get [0.2508, 0.2156, 0.003038] for ['o', 'c', 'h']
Adding _atom_type_scat.cromer_mann_c, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source']
_atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H']
_atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038]
Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']}
Set _atom_type_scat.cromer_mann_c to derived value [0.2508, 0.2156, 0.003038]
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a1']
Aliases for _atom_type_scat.cromer_mann_a1: []
_atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H']
Indexed on _atom_type.symbol to get [3.0485, 2.31, 0.493002] for ['o', 'c', 'h']
Adding _atom_type_scat.cromer_mann_a1, found pre-existing names: ['_atom_type_scat.cromer_mann_c', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source']
_atom_type_scat.cromer_mann_c: is_value True provide_value False value [0.2508, 0.2156, 0.003038]
Turning [0.2508, 0.2156, 0.003038] into string
_atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002]
Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']}
Set _atom_type_scat.cromer_mann_a1 to derived value [3.0485, 2.31, 0.493002]
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b1']
Aliases for _atom_type_scat.cromer_mann_b1: []
_atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H']
Indexed on _atom_type.symbol to get [13.2771, 20.8439, 10.5109] for ['o', 'c', 'h']
Adding _atom_type_scat.cromer_mann_b1, found pre-existing names: ['_atom_type_scat.cromer_mann_c', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source']
_atom_type_scat.cromer_mann_c: is_value True provide_value False value [0.2508, 0.2156, 0.003038]
Turning [0.2508, 0.2156, 0.003038] into string
_atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109]
Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']}
Set _atom_type_scat.cromer_mann_b1 to derived value [13.2771, 20.8439, 10.5109]
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a2']
Aliases for _atom_type_scat.cromer_mann_a2: []
_atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H']
Indexed on _atom_type.symbol to get [2.2868, 1.02, 0.322912] for ['o', 'c', 'h']
Adding _atom_type_scat.cromer_mann_a2, found pre-existing names: ['_atom_type_scat.cromer_mann_c', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.source']
_atom_type_scat.cromer_mann_c: is_value True provide_value False value [0.2508, 0.2156, 0.003038]
Turning [0.2508, 0.2156, 0.003038] into string
_atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912]
Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']}
Set _atom_type_scat.cromer_mann_a2 to derived value [2.2868, 1.02, 0.322912]
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b2']
Aliases for _atom_type_scat.cromer_mann_b2: []
_atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H']
Indexed on _atom_type.symbol to get [5.7011, 10.2075, 26.1257] for ['o', 'c', 'h']
Adding _atom_type_scat.cromer_mann_b2, found pre-existing names: ['_atom_type_scat.cromer_mann_c', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.source']
_atom_type_scat.cromer_mann_c: is_value True provide_value False value [0.2508, 0.2156, 0.003038]
Turning [0.2508, 0.2156, 0.003038] into string
_atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257]
Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']}
Set _atom_type_scat.cromer_mann_b2 to derived value [5.7011, 10.2075, 26.1257]
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a3']
Aliases for _atom_type_scat.cromer_mann_a3: []
_atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H']
Indexed on _atom_type.symbol to get [1.5463, 1.5886, 0.140191] for ['o', 'c', 'h']
Adding _atom_type_scat.cromer_mann_a3, found pre-existing names: ['_atom_type_scat.cromer_mann_c', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.source']
_atom_type_scat.cromer_mann_c: is_value True provide_value False value [0.2508, 0.2156, 0.003038]
Turning [0.2508, 0.2156, 0.003038] into string
_atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191]
Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']}
Set _atom_type_scat.cromer_mann_a3 to derived value [1.5463, 1.5886, 0.140191]
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b3']
Aliases for _atom_type_scat.cromer_mann_b3: []
_atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H']
Indexed on _atom_type.symbol to get [0.3239, 0.5687, 3.14236] for ['o', 'c', 'h']
Adding _atom_type_scat.cromer_mann_b3, found pre-existing names: ['_atom_type_scat.cromer_mann_c', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.source']
_atom_type_scat.cromer_mann_c: is_value True provide_value False value [0.2508, 0.2156, 0.003038]
Turning [0.2508, 0.2156, 0.003038] into string
_atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236]
Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']}
Set _atom_type_scat.cromer_mann_b3 to derived value [0.3239, 0.5687, 3.14236]
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a4']
Aliases for _atom_type_scat.cromer_mann_a4: []
_atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H']
Indexed on _atom_type.symbol to get [0.867, 0.865, 0.04081] for ['o', 'c', 'h']
Adding _atom_type_scat.cromer_mann_a4, found pre-existing names: ['_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.source']
_atom_type_scat.cromer_mann_b3: is_value True provide_value False value [0.3239, 0.5687, 3.14236]
Turning [0.3239, 0.5687, 3.14236] into string
_atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081]
Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']}
Set _atom_type_scat.cromer_mann_a4 to derived value [0.867, 0.865, 0.04081]
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b4']
Aliases for _atom_type_scat.cromer_mann_b4: []
_atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H']
Indexed on _atom_type.symbol to get [32.9089, 51.6512, 57.7997] for ['o', 'c', 'h']
Adding _atom_type_scat.cromer_mann_b4, found pre-existing names: ['_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.source']
_atom_type_scat.cromer_mann_a4: is_value True provide_value False value [0.867, 0.865, 0.04081]
Turning [0.867, 0.865, 0.04081] into string
_atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997]
Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']}
Set _atom_type_scat.cromer_mann_b4 to derived value [32.9089, 51.6512, 57.7997]
Function passed variables 0.2508 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.9089
Function passed variables 0.2156 2.31 20.8439 1.02 10.2075 1.5886 0.5687 0.865 51.6512
Function passed variables 0.003038 0.493002 10.5109 0.322912 26.1257 0.140191 3.14236 0.04081 57.7997
Adding _atom_type_scat.cromer_mann_coeffs, found pre-existing names: ['_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.source']
_atom_type_scat.cromer_mann_a4: is_value True provide_value False value [0.867, 0.865, 0.04081]
Turning [0.867, 0.865, 0.04081] into string
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']}
Set _atom_type_scat.cromer_mann_coeffs to derived value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
Multiply -1 and 13.2771
Multiply -13.2771 and 0.3049091767668818
Multiply -4.048309630851566 and 0.3049091767668818
Multiply 3.0485 and 0.2910189898159272
Multiply -1 and 5.7011
Multiply -5.7011 and 0.3049091767668818
Multiply -1.7383177076656697 and 0.3049091767668818
Multiply 2.2868 and 0.5885878879015392
Multiply -1 and 0.3239
Multiply -0.3239 and 0.3049091767668818
Multiply -0.09876008235479301 and 0.3049091767668818
Multiply 1.5463 and 0.9703360197013864
Multiply -1 and 32.9089
Multiply -32.9089 and 0.3049091767668818
Multiply -10.034225607303636 and 0.3049091767668818
Multiply 0.867 and 0.04690985632547547
_atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H']
_diffrn_radiation.probe: is_value False provide_value True value 'x-ray'
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
Multiply -1 and 20.8439
Multiply -20.8439 and 0.3049091767668818
Multiply -6.355496389611208 and 0.3049091767668818
Multiply 2.31 and 0.14401336487207397
Multiply -1 and 10.2075
Multiply -10.2075 and 0.3049091767668818
Multiply -3.1123604218479457 and 0.3049091767668818
Multiply 1.02 and 0.3871328922666994
Multiply -1 and 0.5687
Multiply -0.5687 and 0.3049091767668818
Multiply -0.17340184882732568 and 0.3049091767668818
Multiply 1.5886 and 0.9485015883890924
Multiply -1 and 51.6512
Multiply -51.6512 and 0.3049091767668818
Multiply -15.748924871021565 and 0.3049091767668818
Multiply 0.865 and 0.008213372031351644
_atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H']
_diffrn_radiation.probe: is_value False provide_value True value 'x-ray'
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
Multiply -1 and 10.5109
Multiply -10.5109 and 0.3049091767668818
Multiply -3.204869866079018 and 0.3049091767668818
Multiply 0.493002 and 0.3763656132000126
Multiply -1 and 26.1257
Multiply -26.1257 and 0.3049091767668818
Multiply -7.965965679458523 and 0.3049091767668818
Multiply 0.322912 and 0.08813407561264751
Multiply -1 and 3.14236
Multiply -3.14236 and 0.3049091767668818
Multiply -0.9581344007051786 and 0.3049091767668818
Multiply 0.140191 and 0.746661030437359
Multiply -1 and 57.7997
Multiply -57.7997 and 0.3049091767668818
Multiply -17.62365894437274 and 0.3049091767668818
Multiply 0.04081 and 0.004637335421289799
_atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H']
Function passed variables 0.11099266814183356
names in cat = {'_atom_type.key', '_atom_type.oxidation_number', '_atom_type_scat.dispersion', '_atom_type_scat.dispersion_real_mo', '_atom_type.electron_count', '_atom_type.analytical_mass_percent', '_atom_type_scat.length_neutron', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type.display_colour', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.number_in_cell', '_atom_type_scat.dispersion_source', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.versus_stol_list', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type.radius_bond', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.symbol', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.dispersion_real', '_atom_type.radius_contact', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.Cromer_Mann_c', '_atom_type.description'}
names in cat -> ['_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.dispersion_real', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.Cromer_Mann_c']
_atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0']
_diffrn_radiation.probe: is_value False provide_value True value 'x-ray'
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
Multiply -1 and 13.2771
Multiply -13.2771 and 0.11099266814183356
Multiply -1.4736607541859386 and 0.11099266814183356
Multiply 3.0485 and 0.8491108472655889
Multiply -1 and 5.7011
Multiply -5.7011 and 0.11099266814183356
Multiply -0.6327803003434074 and 0.11099266814183356
Multiply 2.2868 and 0.9321756896230838
Multiply -1 and 0.3239
Multiply -0.3239 and 0.11099266814183356
Multiply -0.035950525211139894 and 0.11099266814183356
Multiply 1.5463 and 0.9960177057338953
Multiply -1 and 32.9089
Multiply -32.9089 and 0.11099266814183356
Multiply -3.652646616612787 and 0.11099266814183356
Multiply 0.867 and 0.6666987436723895
_atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H']
_diffrn_radiation.probe: is_value False provide_value True value 'x-ray'
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
Multiply -1 and 20.8439
Multiply -20.8439 and 0.11099266814183356
Multiply -2.3135200754815646 and 0.11099266814183356
Multiply 2.31 and 0.7735354603668174
Multiply -1 and 10.2075
Multiply -10.2075 and 0.11099266814183356
Multiply -1.132957660057766 and 0.11099266814183356
Multiply 1.02 and 0.8818352837078964
Multiply -1 and 0.5687
Multiply -0.5687 and 0.11099266814183356
Multiply -0.06312153037226075 and 0.11099266814183356
Multiply 1.5886 and 0.9930184579202513
Multiply -1 and 51.6512
Multiply -51.6512 and 0.11099266814183356
Multiply -5.732904500727474 and 0.11099266814183356
Multiply 0.865 and 0.5292415332474728
_atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H']
_diffrn_radiation.probe: is_value False provide_value True value 'x-ray'
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
Multiply -1 and 10.5109
Multiply -10.5109 and 0.11099266814183356
Multiply -1.1666328355719984 and 0.11099266814183356
Multiply 0.493002 and 0.8785454022227172
Multiply -1 and 26.1257
Multiply -26.1257 and 0.11099266814183356
Multiply -2.899761150073101 and 0.11099266814183356
Multiply 0.322912 and 0.7248052890535748
Multiply -1 and 3.14236
Multiply -3.14236 and 0.11099266814183356
Multiply -0.3487789206621721 and 0.11099266814183356
Multiply 0.140191 and 0.9620278265607721
Multiply -1 and 57.7997
Multiply -57.7997 and 0.11099266814183356
Multiply -6.415342920797538 and 0.11099266814183356
Multiply 0.04081 and 0.49063440175116685
_atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H']
Function passed variables 0.11971570659257973
names in cat = {'_atom_type.key', '_atom_type.oxidation_number', '_atom_type_scat.dispersion', '_atom_type_scat.dispersion_real_mo', '_atom_type.electron_count', '_atom_type.analytical_mass_percent', '_atom_type_scat.length_neutron', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type.display_colour', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.number_in_cell', '_atom_type_scat.dispersion_source', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.versus_stol_list', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type.radius_bond', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.symbol', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.dispersion_real', '_atom_type.radius_contact', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.Cromer_Mann_c', '_atom_type.description'}
names in cat -> ['_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.dispersion_real', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.Cromer_Mann_c']
_atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0']
_diffrn_radiation.probe: is_value False provide_value True value 'x-ray'
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
Multiply -1 and 13.2771
Multiply -13.2771 and 0.11971570659257973
Multiply -1.5894774080003404 and 0.11971570659257973
Multiply 3.0485 and 0.8267231443789187
Multiply -1 and 5.7011
Multiply -5.7011 and 0.11971570659257973
Multiply -0.6825112148549564 and 0.11971570659257973
Multiply 2.2868 and 0.9215416430914565
Multiply -1 and 0.3239
Multiply -0.3239 and 0.11971570659257973
Multiply -0.038775917365336574 and 0.11971570659257973
Multiply 1.5463 and 0.9953686714839597
Multiply -1 and 32.9089
Multiply -32.9089 and 0.11971570659257973
Multiply -3.9397122166845473 and 0.11971570659257973
Multiply 0.867 and 0.6239747152965283
_atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H']
_diffrn_radiation.probe: is_value False provide_value True value 'x-ray'
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
Multiply -1 and 20.8439
Multiply -20.8439 and 0.11971570659257973
Multiply -2.495342216645073 and 0.11971570659257973
Multiply 2.31 and 0.7417584286682923
Multiply -1 and 10.2075
Multiply -10.2075 and 0.11971570659257973
Multiply -1.2219980750437576 and 0.11971570659257973
Multiply 1.02 and 0.8639050923674326
Multiply -1 and 0.5687
Multiply -0.5687 and 0.11971570659257973
Multiply -0.06808232233920009 and 0.11971570659257973
Multiply 1.5886 and 0.9918826021322389
Multiply -1 and 51.6512
Multiply -51.6512 and 0.11971570659257973
Multiply -6.183459904354654 and 0.11971570659257973
Multiply 0.865 and 0.4769911834315143
_atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H']
_diffrn_radiation.probe: is_value False provide_value True value 'x-ray'
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
Multiply -1 and 10.5109
Multiply -10.5109 and 0.11971570659257973
Multiply -1.258319820423946 and 0.11971570659257973
Multiply 0.493002 and 0.8601567435315477
Multiply -1 and 26.1257
Multiply -26.1257 and 0.11971570659257973
Multiply -3.12765663572576 and 0.11971570659257973
Multiply 0.322912 and 0.6876814038335245
Multiply -1 and 3.14236
Multiply -3.14236 and 0.11971570659257973
Multiply -0.3761898477682588 and 0.11971570659257973
Multiply 0.140191 and 0.9559632257698577
Multiply -1 and 57.7997
Multiply -57.7997 and 0.11971570659257973
Multiply -6.919531926339131 and 0.11971570659257973
Multiply 0.04081 and 0.43675772011205416
_atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H']
Adding _refln.form_factor_table, found pre-existing names: ['_refln.hkl', '_refln.index_l', '_refln.f_meas', '_refln.sin_theta_over_lambda', '_refln.index_h', '_refln.index_k']
_refln.hkl: is_value False provide_value False value [[0, 0, 3], [0, 1, 1], [1, 1, 1]]
_refln.form_factor_table: is_value False provide_value True value [['o', 'c', 'h'], ['o', 'c', 'h'], ['o', 'c', 'h']]
Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']}
Set _refln.form_factor_table to derived value [{'o': 4.025055605205535, 'c': 2.4570406130885556, 'h': 0.3219109568396505}, {'o': 7.089183774059499, 'c': 4.937241951340578, 'h': 0.8251013988543182}, {'o': 6.958571589938414, 'c': 4.798547239854071, 'h': 0.8009990954909061}]
Function passed variables array([0, 0, 3]) {'o': 4.025055605205535, 'c': 2.4570406130885556, 'h': 0.3219109568396505}
names in cat = {'_atom_site.fract_y', '_atom_site.label', '_atom_site.label_component_5', '_atom_site_aniso.B_13', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_1', '_atom_site.restraints', '_atom_site_aniso.B_11_su', '_atom_site.fract_xyz', '_atom_site_aniso.B_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_23_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_11_su', '_atom_site.description', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.label_component_2', '_atom_site.occupancy_su', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site.disorder_assembly', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11', '_atom_site.constraints', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_4', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_y', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22_su', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site.attached_hydrogens', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.occupancy', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22'}
names in cat -> ['_atom_site.fract_y', '_atom_site.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site.U_iso_or_equiv', '_atom_site.fract_z', '_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.fract_x']
_atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)']
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity']
Aliases for _atom_site.site_symmetry_multiplicity: [('_atom_site.site_symmetry_multiplicity', ['_atom_site.site_symmetry_multiplicity', '_atom_site_site_symmetry_multiplicity', '_atom_site_symmetry_multiplicity', '_atom_site.symmetry_multiplicity'])]
Executing function for _atom_site.site_symmetry_multiplicity:
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz']
Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])]
Executing function for _atom_site.fract_xyz:
_atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)']
_atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)']
_atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)']
Function passed variables 0.5505 0.6374 0.1605
Function passed variables 0.4009 0.5162 0.229
Function passed variables 0.2501 0.5707 0.6014
Function passed variables 0.417 0.693 0.4954
Function passed variables 0.3145 0.6704 0.6425
Function passed variables 0.2789 0.7488 0.8378
Function passed variables 0.3417 0.8529 0.8859
Function passed variables 0.4445 0.8778 0.7425
Function passed variables 0.4797 0.7975 0.5487
Function passed variables 0.4549 0.6092 0.2873
Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.fract_x', '_atom_site.label', '_atom_site.u_iso_or_equiv', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.fract_z']
_atom_site.fract_x: is_value False provide_value False value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)']
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']}
Set _atom_site.fract_xyz to derived value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Function passed variables [0.5505, 0.6374, 0.1605]
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz']
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz']
Set _space_group_symop.operation_xyz to derived value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r']
Aliases for _space_group_symop.r: []
Executing function for _space_group_symop.r:
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix']
Aliases for _space_group_symop.seitz_matrix: []
Executing function for _space_group_symop.seitz_matrix:
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz']
Set _space_group_symop.operation_xyz to derived value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Function passed variables '+x,+y,+z'
Multiply 1 and 1
Multiply 1 and 1
Multiply 1 and 1
Function passed variables '1/2-x,1/2+y,-z'
Multiply 1 and 1
Multiply -1 and 1
Multiply 1 and 1
Multiply 1 and 1
Multiply -1 and 1
Function passed variables '-x,-y,-z'
Multiply -1 and 1
Multiply -1 and 1
Multiply -1 and 1
Function passed variables '1/2+x,1/2-y,+z'
Multiply 1 and 1
Multiply 1 and 1
Multiply 1 and 1
Multiply -1 and 1
Multiply 1 and 1
Adding _space_group_symop.seitz_matrix, found pre-existing names: []
_space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]]
_space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]]
_space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]]
Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix']}
Set _space_group_symop.seitz_matrix to derived value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]]
Function passed variables [[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]
Function passed variables [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]
Function passed variables [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]
Function passed variables [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]
Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.seitz_matrix']
_space_group_symop.seitz_matrix: is_value False provide_value False value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r']}
Set _space_group_symop.r to derived value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] and [0.5505, 0.6374, 0.1605]
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.t']
Aliases for _space_group_symop.t: []
Executing function for _space_group_symop.t:
_space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]]
Function passed variables array([[1., 0., 0., 0.],
[0., 1., 0., 0.],
[0., 0., 1., 0.],
[0., 0., 0., 1.]])
Function passed variables array([[-1. , 0. , 0. , 0.5],
[ 0. , 1. , 0. , 0.5],
[ 0. , 0. , -1. , 0. ],
[ 0. , 0. , 0. , 1. ]])
Function passed variables array([[-1., 0., 0., 0.],
[ 0., -1., 0., 0.],
[ 0., 0., -1., 0.],
[ 0., 0., 0., 1.]])
Function passed variables array([[ 1. , 0. , 0. , 0.5],
[ 0. , -1. , 0. , 0.5],
[ 0. , 0. , 1. , 0. ],
[ 0. , 0. , 0. , 1. ]])
Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.r', '_space_group_symop.seitz_matrix']
_space_group_symop.r: is_value False provide_value False value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t']}
Set _space_group_symop.t to derived value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and [0.5505, 0.6374, 0.1605]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group.multiplicity']
Aliases for _space_group.multiplicity: []
Executing function for _space_group.multiplicity:
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group.multiplicity', '_space_group_symop.operation_xyz']
Set _space_group_symop.operation_xyz to derived value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Set _space_group.multiplicity to derived value 4
Function passed variables [0.4009, 0.5162, 0.229]
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz']
Set _space_group_symop.operation_xyz to derived value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and [0.4009, 0.5162, 0.229]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and [0.4009, 0.5162, 0.229]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group.multiplicity: is_value True provide_value True value 4
Function passed variables [0.2501, 0.5707, 0.6014]
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz']
Set _space_group_symop.operation_xyz to derived value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and [0.2501, 0.5707, 0.6014]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and [0.2501, 0.5707, 0.6014]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group.multiplicity: is_value True provide_value True value 4
Function passed variables [0.417, 0.693, 0.4954]
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz']
Set _space_group_symop.operation_xyz to derived value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and [0.417, 0.693, 0.4954]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and [0.417, 0.693, 0.4954]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and [0.417, 0.693, 0.4954]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and [0.417, 0.693, 0.4954]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group.multiplicity: is_value True provide_value True value 4
Function passed variables [0.3145, 0.6704, 0.6425]
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz']
Set _space_group_symop.operation_xyz to derived value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and [0.3145, 0.6704, 0.6425]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and [0.3145, 0.6704, 0.6425]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group.multiplicity: is_value True provide_value True value 4
Function passed variables [0.2789, 0.7488, 0.8378]
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz']
Set _space_group_symop.operation_xyz to derived value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and [0.2789, 0.7488, 0.8378]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and [0.2789, 0.7488, 0.8378]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group.multiplicity: is_value True provide_value True value 4
Function passed variables [0.3417, 0.8529, 0.8859]
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz']
Set _space_group_symop.operation_xyz to derived value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and [0.3417, 0.8529, 0.8859]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and [0.3417, 0.8529, 0.8859]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group.multiplicity: is_value True provide_value True value 4
Function passed variables [0.4445, 0.8778, 0.7425]
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz']
Set _space_group_symop.operation_xyz to derived value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and [0.4445, 0.8778, 0.7425]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and [0.4445, 0.8778, 0.7425]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group.multiplicity: is_value True provide_value True value 4
Function passed variables [0.4797, 0.7975, 0.5487]
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz']
Set _space_group_symop.operation_xyz to derived value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and [0.4797, 0.7975, 0.5487]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and [0.4797, 0.7975, 0.5487]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group.multiplicity: is_value True provide_value True value 4
Function passed variables [0.4549, 0.6092, 0.2873]
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz']
Set _space_group_symop.operation_xyz to derived value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and [0.4549, 0.6092, 0.2873]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and [0.4549, 0.6092, 0.2873]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group.multiplicity: is_value True provide_value True value 4
Adding _atom_site.site_symmetry_multiplicity, found pre-existing names: ['_atom_site.fract_x', '_atom_site.label', '_atom_site.u_iso_or_equiv', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.fract_xyz', '_atom_site.fract_z']
_atom_site.fract_x: is_value False provide_value False value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)']
_atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t']}
Set _atom_site.site_symmetry_multiplicity to derived value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
Multiply 4.0 and 1.0
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.type_symbol']
Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])]
Executing function for _atom_site.type_symbol:
_atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
Function passed variables 'o1'
Function passed variables 'o2'
Function passed variables 'o3'
Function passed variables 'c1'
Function passed variables 'c2'
Function passed variables 'c3'
Function passed variables 'c4'
Function passed variables 'c5'
Function passed variables 'c6'
Function passed variables 'c7'
Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.fract_x', '_atom_site.label', '_atom_site.u_iso_or_equiv', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.fract_xyz', '_atom_site.fract_z', '_atom_site.site_symmetry_multiplicity']
_atom_site.fract_x: is_value False provide_value False value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t']}
Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038]
_atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002]
_atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109]
_atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912]
_atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257]
_atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191]
_atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236]
_atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081]
_atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997]
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089]]
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion']
Aliases for _atom_type_scat.dispersion: [('_atom_type_scat.dispersion', ['_atom_type_scat.dispersion'])]
Executing function for _atom_type_scat.dispersion:
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
Function passed variables 0.047 0.032
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion', '_reflns.apply_dispersion_to_fcalc']
Aliases for _reflns.apply_dispersion_to_fcalc: []
**Tried pullbacks, obtained for reflns {}
Set _reflns.apply_dispersion_to_fcalc to derived value 'yes'
Function passed variables 0.017 0.009
_reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes'
Function passed variables 0.0 0.0
_reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes'
Adding _atom_type_scat.dispersion, found pre-existing names: ['_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.source']
_atom_type_scat.cromer_mann_a4: is_value True provide_value False value [0.867, 0.865, 0.04081]
Turning [0.867, 0.865, 0.04081] into string
_atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j]
Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t']}
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038]
_atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002]
_atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109]
_atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912]
_atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257]
_atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191]
_atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236]
_atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081]
_atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997]
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
_atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j]
Compound keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)]
Multiply 4.0 and (4.072055605205534+0.032j)
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz']
Set _space_group_symop.operation_xyz to derived value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta']
Aliases for _atom_site.tensor_beta: [('_atom_site.tensor_beta', ['_atom_site.tensor_beta'])]
Executing function for _atom_site.tensor_beta:
_atom_site.u_iso_or_equiv: is_value False provide_value True value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)']
_atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani']
Function passed variables 'o1' 'uani' 0.035 None
names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.B_11', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su'}
names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site_aniso.label']
_atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_u']
Aliases for _atom_site_aniso.matrix_u: []
Executing function for _atom_site_aniso.matrix_u:
_atom_site_aniso.u_11: is_value False provide_value True value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)']
_atom_site_aniso.u_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)']
_atom_site_aniso.u_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)']
_atom_site_aniso.u_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)']
_atom_site_aniso.u_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)']
_atom_site_aniso.u_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)']
Function passed variables 0.029 -0.008 0.017 0.033 -0.007 0.043
Function passed variables 0.029 -0.008 0.015 0.031 -0.01 0.04
Function passed variables 0.033 -0.003 0.018 0.033 -0.007 0.064
Function passed variables 0.028 0.0 0.005 0.036 -0.004 0.023
Function passed variables 0.027 0.003 0.003 0.032 -0.007 0.035
Function passed variables 0.044 0.011 0.003 0.041 -0.01 0.035
Function passed variables 0.057 0.014 -0.006 0.034 -0.01 0.045
Function passed variables 0.057 0.011 -0.002 0.042 -0.01 0.035
Function passed variables 0.044 0.003 -0.002 0.026 -0.005 0.044
Function passed variables 0.029 0.005 0.006 0.028 -0.002 0.031
Adding _atom_site_aniso.matrix_u, found pre-existing names: ['_atom_site_aniso.u_23', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_11', '_atom_site_aniso.label', '_atom_site_aniso.u_22']
_atom_site_aniso.u_23: is_value False provide_value False value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)']
_atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]]
Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t']}
Set _atom_site_aniso.matrix_u to derived value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]]
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij']
Aliases for _cell.convert_uij_to_betaij: []
Executing function for _cell.convert_uij_to_betaij:
Multiply 1.4142 and 3.141592653589793
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a']
Aliases for _cell.reciprocal_length_a: [('_cell.reciprocal_length_a', ['_cell_reciprocal_length_a', '_cell.reciprocal_length_a'])]
Executing function for _cell.reciprocal_length_a:
_cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0]
Set _cell.reciprocal_length_a to derived value 0.08681441838501497
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b']
Aliases for _cell.reciprocal_length_b: [('_cell.reciprocal_length_b', ['_cell_reciprocal_length_b', '_cell.reciprocal_length_b'])]
Executing function for _cell.reciprocal_length_b:
_cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0]
Set _cell.reciprocal_length_b to derived value 0.08920574309994762
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_c']
Aliases for _cell.reciprocal_length_c: [('_cell.reciprocal_length_c', ['_cell_reciprocal_length_c', '_cell.reciprocal_length_c'])]
Executing function for _cell.reciprocal_length_c:
_cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923]
Set _cell.reciprocal_length_c to derived value 0.20327278451125455
Multiply 4.4428403307066855 and matrix([[0.08681442, 0. , 0. ],
[0. , 0.08920574, 0. ],
[0. , 0. , 0.20327278]])
Set _cell.convert_uij_to_betaij to derived value matrix([[0.3857026 , 0. , 0. ],
[0. , 0.39632687, 0. ],
[0. , 0. , 0.90310853]])
Multiply matrix([[0.3857026 , 0. , 0. ],
[0. , 0.39632687, 0. ],
[0. , 0. , 0.90310853]]) and [[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]]
Multiply matrix([[ 0.01118538, -0.00308562, 0.00655694],
[-0.00317061, 0.01307879, -0.00277429],
[ 0.01535284, -0.00632176, 0.03883367]]) and matrix([[0.3857026 , 0. , 0. ],
[0. , 0.39632687, 0. ],
[0. , 0. , 0.90310853]])
Function passed variables 'o2' 'uiso' 0.033 None
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij']
Aliases for _cell.convert_uiso_to_uij: []
Executing function for _cell.convert_uiso_to_uij:
_cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_beta']
Aliases for _cell.reciprocal_angle_beta: [('_cell.reciprocal_angle_beta', ['_cell_reciprocal_angle_beta', '_cell.reciprocal_angle_beta'])]
Executing function for _cell.reciprocal_angle_beta:
_cell.angle_alpha: is_value False provide_value True value '90.00000'
_cell.angle_gamma: is_value False provide_value True value '90.00000'
Multiply 6.123233995736766e-17 and 6.123233995736766e-17
_cell.angle_beta: is_value False provide_value True value '90.8331(5)'
_cell.angle_alpha: is_value False provide_value True value '90.00000'
_cell.angle_gamma: is_value False provide_value True value '90.00000'
Multiply 1.0 and 1.0
Set _cell.reciprocal_angle_beta to derived value 89.16690000000001
_cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_alpha']
Aliases for _cell.reciprocal_angle_alpha: [('_cell.reciprocal_angle_alpha', ['_cell_reciprocal_angle_alpha', '_cell.reciprocal_angle_alpha'])]
Executing function for _cell.reciprocal_angle_alpha:
_cell.angle_beta: is_value False provide_value True value '90.8331(5)'
_cell.angle_gamma: is_value False provide_value True value '90.00000'
Multiply -0.014539825647274367 and 6.123233995736766e-17
_cell.angle_alpha: is_value False provide_value True value '90.00000'
_cell.angle_beta: is_value False provide_value True value '90.8331(5)'
_cell.angle_gamma: is_value False provide_value True value '90.00000'
Multiply 0.9998942911478927 and 1.0
Set _cell.reciprocal_angle_alpha to derived value 90.00000000000001
_cell.reciprocal_angle_beta: is_value True provide_value True value 89.16690000000001
_cell.reciprocal_angle_alpha: is_value True provide_value True value 90.00000000000001
Set _cell.convert_uiso_to_uij to derived value [[1.0, -1.6081226496766364e-16, 0.014539825647274044], [-1.6081226496766364e-16, 1.0, -1.6081226496766364e-16], [0.014539825647274044, -1.6081226496766364e-16, 1.0]]
Multiply 0.033 and [[1.0, -1.6081226496766364e-16, 0.014539825647274044], [-1.6081226496766364e-16, 1.0, -1.6081226496766364e-16], [0.014539825647274044, -1.6081226496766364e-16, 1.0]]
_cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]]
Multiply array([[0.3857026 , 0. , 0. ],
[0. , 0.39632687, 0. ],
[0. , 0. , 0.90310853]]) and matrix([[ 3.30000000e-02, -5.30680474e-18, 4.79814246e-04],
[-5.30680474e-18, 3.30000000e-02, -5.30680474e-18],
[ 4.79814246e-04, -5.30680474e-18, 3.30000000e-02]])
Multiply matrix([[ 1.27281858e-02, -2.04684838e-18, 1.85065602e-04],
[-2.10322933e-18, 1.30787868e-02, -2.10322933e-18],
[ 4.33324336e-04, -4.79262061e-18, 2.98025813e-02]]) and array([[0.3857026 , 0. , 0. ],
[0. , 0.39632687, 0. ],
[0. , 0. , 0.90310853]])
Function passed variables 'o3' 'uani' 0.043 None
names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.B_11', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su'}
names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U']
_atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]]
_cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]]
Multiply array([[0.3857026 , 0. , 0. ],
[0. , 0.39632687, 0. ],
[0. , 0. , 0.90310853]]) and array([[ 0.033, -0.003, 0.018],
[-0.003, 0.033, -0.007],
[ 0.018, -0.007, 0.064]])
Multiply matrix([[ 0.01272819, -0.00115711, 0.00694265],
[-0.00118898, 0.01307879, -0.00277429],
[ 0.01625595, -0.00632176, 0.05779895]]) and array([[0.3857026 , 0. , 0. ],
[0. , 0.39632687, 0. ],
[0. , 0. , 0.90310853]])
Function passed variables 'c1' 'uani' 0.029 None
names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.B_11', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su'}
names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U']
_atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]]
_cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]]
Multiply array([[0.3857026 , 0. , 0. ],
[0. , 0.39632687, 0. ],
[0. , 0. , 0.90310853]]) and array([[ 0.028, 0. , 0.005],
[ 0. , 0.036, -0.004],
[ 0.005, -0.004, 0.023]])
Multiply matrix([[ 0.01079967, 0. , 0.00192851],
[ 0. , 0.01426777, -0.00158531],
[ 0.00451554, -0.00361243, 0.0207715 ]]) and array([[0.3857026 , 0. , 0. ],
[0. , 0.39632687, 0. ],
[0. , 0. , 0.90310853]])
Function passed variables 'c2' 'uani' 0.031 None
names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.B_11', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su'}
names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U']
_atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]]
_cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]]
Multiply array([[0.3857026 , 0. , 0. ],
[0. , 0.39632687, 0. ],
[0. , 0. , 0.90310853]]) and array([[ 0.027, 0.003, 0.003],
[ 0.003, 0.032, -0.007],
[ 0.003, -0.007, 0.035]])
Multiply matrix([[ 0.01041397, 0.00115711, 0.00115711],
[ 0.00118898, 0.01268246, -0.00277429],
[ 0.00270933, -0.00632176, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ],
[0. , 0.39632687, 0. ],
[0. , 0. , 0.90310853]])
Function passed variables 'c3' 'uani' 0.04 None
names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.B_11', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su'}
names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U']
_atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]]
_cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]]
Multiply array([[0.3857026 , 0. , 0. ],
[0. , 0.39632687, 0. ],
[0. , 0. , 0.90310853]]) and array([[ 0.044, 0.011, 0.003],
[ 0.011, 0.041, -0.01 ],
[ 0.003, -0.01 , 0.035]])
Multiply matrix([[ 0.01697091, 0.00424273, 0.00115711],
[ 0.0043596 , 0.0162494 , -0.00396327],
[ 0.00270933, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ],
[0. , 0.39632687, 0. ],
[0. , 0. , 0.90310853]])
Function passed variables 'c4' 'uani' 0.045 None
names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.B_11', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su'}
names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U']
_atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]]
_cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]]
Multiply array([[0.3857026 , 0. , 0. ],
[0. , 0.39632687, 0. ],
[0. , 0. , 0.90310853]]) and array([[ 0.057, 0.014, -0.006],
[ 0.014, 0.034, -0.01 ],
[-0.006, -0.01 , 0.045]])
Multiply matrix([[ 0.02198505, 0.00539984, -0.00231422],
[ 0.00554858, 0.01347511, -0.00396327],
[-0.00541865, -0.00903109, 0.04063988]]) and array([[0.3857026 , 0. , 0. ],
[0. , 0.39632687, 0. ],
[0. , 0. , 0.90310853]])
Function passed variables 'c5' 'uani' 0.045 None
names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.B_11', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su'}
names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U']
_atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]]
_cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]]
Multiply array([[0.3857026 , 0. , 0. ],
[0. , 0.39632687, 0. ],
[0. , 0. , 0.90310853]]) and array([[ 0.057, 0.011, -0.002],
[ 0.011, 0.042, -0.01 ],
[-0.002, -0.01 , 0.035]])
Multiply matrix([[ 0.02198505, 0.00424273, -0.00077141],
[ 0.0043596 , 0.01664573, -0.00396327],
[-0.00180622, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ],
[0. , 0.39632687, 0. ],
[0. , 0. , 0.90310853]])
Function passed variables 'c6' 'uani' 0.038 None
names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.B_11', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su'}
names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U']
_atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]]
_cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]]
Multiply array([[0.3857026 , 0. , 0. ],
[0. , 0.39632687, 0. ],
[0. , 0. , 0.90310853]]) and array([[ 0.044, 0.003, -0.002],
[ 0.003, 0.026, -0.005],
[-0.002, -0.005, 0.044]])
Multiply matrix([[ 0.01697091, 0.00115711, -0.00077141],
[ 0.00118898, 0.0103045 , -0.00198163],
[-0.00180622, -0.00451554, 0.03973678]]) and array([[0.3857026 , 0. , 0. ],
[0. , 0.39632687, 0. ],
[0. , 0. , 0.90310853]])
Function passed variables 'c7' 'uani' 0.029 None
names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.B_11', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su'}
names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U']
_atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]]
_cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]]
Multiply array([[0.3857026 , 0. , 0. ],
[0. , 0.39632687, 0. ],
[0. , 0. , 0.90310853]]) and array([[ 0.029, 0.005, 0.006],
[ 0.005, 0.028, -0.002],
[ 0.006, -0.002, 0.031]])
Multiply matrix([[ 0.01118538, 0.00192851, 0.00231422],
[ 0.00198163, 0.01109715, -0.00079265],
[ 0.00541865, -0.00180622, 0.02799636]]) and array([[0.3857026 , 0. , 0. ],
[0. , 0.39632687, 0. ],
[0. , 0. , 0.90310853]])
Adding _atom_site.tensor_beta, found pre-existing names: ['_atom_site.type_symbol', '_atom_site.fract_x', '_atom_site.label', '_atom_site.u_iso_or_equiv', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.fract_xyz', '_atom_site.fract_z', '_atom_site.site_symmetry_multiplicity']
_atom_site.type_symbol: is_value False provide_value False value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t']}
Set _atom_site.tensor_beta to derived value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., 0., -3.]) and [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]]
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.rt']
Aliases for _space_group_symop.rt: []
Executing function for _space_group_symop.rt:
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Function passed variables array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
Function passed variables array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
Function passed variables array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
Function passed variables array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
Adding _space_group_symop.rt, found pre-existing names: ['_space_group_symop.r', '_space_group_symop.seitz_matrix', '_space_group_symop.t']
_space_group_symop.r: is_value False provide_value False value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.rt']}
Set _space_group_symop.rt to derived value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3])
Multiply (16.288222420822137+0.128j) and 0.7293225873621944
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([0.5505, 0.6374, 0.1605])
Multiply 6.283185307179586 and 0.48150000000000004
Multiply (11.879368519484906+0.09335329118236088j) and (-0.9932518590423394+0.11597734480896137j)
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163],
[-0.00122291, 0.00518347, -0.00250548],
[ 0.00592163, -0.00250548, 0.03507102]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3])
Multiply (16.288222420822137+0.128j) and 0.7293225873621944
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([-0.0505, 1.1374, -0.1605])
Multiply 6.283185307179586 and -0.48150000000000004
Multiply (11.879368519484906+0.09335329118236088j) and (-0.9932518590423394-0.11597734480896137j)
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163],
[-0.00122291, 0.00518347, -0.00250548],
[ 0.00592163, -0.00250548, 0.03507102]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3])
Multiply (16.288222420822137+0.128j) and 0.7293225873621944
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([-0.5505, -0.6374, -0.1605])
Multiply 6.283185307179586 and -0.48150000000000004
Multiply (11.879368519484906+0.09335329118236088j) and (-0.9932518590423394-0.11597734480896137j)
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, -0.00122291, 0.00592163],
[-0.00122291, 0.00518347, -0.00250548],
[ 0.00592163, -0.00250548, 0.03507102]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3])
Multiply (16.288222420822137+0.128j) and 0.7293225873621944
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([ 1.0505, -0.1374, 0.1605])
Multiply 6.283185307179586 and 0.48150000000000004
Multiply (11.879368519484906+0.09335329118236088j) and (-0.9932518590423394+0.11597734480896137j)
_atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
Multiply 4.0 and 1.0
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038]
_atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002]
_atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109]
_atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912]
_atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257]
_atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191]
_atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236]
_atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081]
_atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997]
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
_atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j]
Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)]
Multiply 4.0 and (4.072055605205534+0.032j)
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T']
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz']
Set _space_group_symop.operation_xyz to derived value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04],
[-8.11221020e-19, 5.18347468e-03, -1.89944434e-18],
[ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3])
Multiply (16.288222420822137+0.128j) and 0.7848719563443403
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([0.4009, 0.5162, 0.229 ])
Multiply 6.283185307179586 and 0.687
Multiply (12.784168996802418+0.10046361041207555j) and (-0.3855839922773961-0.922672739870115j)
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04],
[-8.11221020e-19, 5.18347468e-03, -1.89944434e-18],
[ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3])
Multiply (16.288222420822137+0.128j) and 0.7848719563443403
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([ 0.0991, 1.0162, -0.229 ])
Multiply 6.283185307179586 and -0.687
Multiply (12.784168996802418+0.10046361041207555j) and (-0.3855839922773961+0.922672739870115j)
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04],
[-8.11221020e-19, 5.18347468e-03, -1.89944434e-18],
[ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3])
Multiply (16.288222420822137+0.128j) and 0.7848719563443403
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([-0.4009, -0.5162, -0.229 ])
Multiply 6.283185307179586 and -0.687
Multiply (12.784168996802418+0.10046361041207555j) and (-0.3855839922773961+0.922672739870115j)
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04],
[-8.11221020e-19, 5.18347468e-03, -1.89944434e-18],
[ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3])
Multiply (16.288222420822137+0.128j) and 0.7848719563443403
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([ 0.9009, -0.0162, 0.229 ])
Multiply 6.283185307179586 and 0.687
Multiply (12.784168996802418+0.10046361041207555j) and (-0.3855839922773961-0.922672739870115j)
_atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
Multiply 4.0 and 1.0
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038]
_atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002]
_atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109]
_atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912]
_atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257]
_atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191]
_atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236]
_atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081]
_atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997]
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
_atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j]
Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)]
Multiply 4.0 and (4.072055605205534+0.032j)
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T']
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz']
Set _space_group_symop.operation_xyz to derived value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996],
[-0.00045859, 0.00518347, -0.00250548],
[ 0.00626996, -0.00250548, 0.05219872]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3])
Multiply (16.288222420822137+0.128j) and 0.625134479785285
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([0.2501, 0.5707, 0.6014])
Multiply 6.283185307179586 and 1.8042000000000002
Multiply (10.182329449667662+0.08001721341251648j) and (0.3340042782833513-0.9425715580731352j)
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996],
[-0.00045859, 0.00518347, -0.00250548],
[ 0.00626996, -0.00250548, 0.05219872]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3])
Multiply (16.288222420822137+0.128j) and 0.625134479785285
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([ 0.2499, 1.0707, -0.6014])
Multiply 6.283185307179586 and -1.8042000000000002
Multiply (10.182329449667662+0.08001721341251648j) and (0.3340042782833513+0.9425715580731352j)
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996],
[-0.00045859, 0.00518347, -0.00250548],
[ 0.00626996, -0.00250548, 0.05219872]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3])
Multiply (16.288222420822137+0.128j) and 0.625134479785285
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([-0.2501, -0.5707, -0.6014])
Multiply 6.283185307179586 and -1.8042000000000002
Multiply (10.182329449667662+0.08001721341251648j) and (0.3340042782833513+0.9425715580731352j)
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996],
[-0.00045859, 0.00518347, -0.00250548],
[ 0.00626996, -0.00250548, 0.05219872]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3])
Multiply (16.288222420822137+0.128j) and 0.625134479785285
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([ 0.7501, -0.0707, 0.6014])
Multiply 6.283185307179586 and 1.8042000000000002
Multiply (10.182329449667662+0.08001721341251648j) and (0.3340042782833513-0.9425715580731352j)
_atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
Multiply 4.0 and 1.0
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038]
_atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002]
_atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109]
_atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912]
_atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257]
_atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191]
_atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236]
_atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081]
_atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997]
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
_atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j]
Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)]
Multiply 4.0 and (2.4740406130885555+0.009j)
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T']
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz']
Set _space_group_symop.operation_xyz to derived value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166],
[ 0. , 0.0056547 , -0.0014317 ],
[ 0.00174166, -0.0014317 , 0.01875892]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3])
Multiply (9.896162452354222+0.036j) and 0.8446522821729963
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([0.417 , 0.693 , 0.4954])
Multiply 6.283185307179586 and 1.4862
Multiply (8.35881620013571+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j)
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166],
[ 0. , 0.0056547 , -0.0014317 ],
[ 0.00174166, -0.0014317 , 0.01875892]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3])
Multiply (9.896162452354222+0.036j) and 0.8446522821729963
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([ 0.083 , 1.193 , -0.4954])
Multiply 6.283185307179586 and -1.4862
Multiply (8.35881620013571+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j)
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166],
[ 0. , 0.0056547 , -0.0014317 ],
[ 0.00174166, -0.0014317 , 0.01875892]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3])
Multiply (9.896162452354222+0.036j) and 0.8446522821729963
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([-0.417 , -0.693 , -0.4954])
Multiply 6.283185307179586 and -1.4862
Multiply (8.35881620013571+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j)
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166],
[ 0. , 0.0056547 , -0.0014317 ],
[ 0.00174166, -0.0014317 , 0.01875892]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3])
Multiply (9.896162452354222+0.036j) and 0.8446522821729963
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([ 0.917 , -0.193 , 0.4954])
Multiply 6.283185307179586 and 1.4862
Multiply (8.35881620013571+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j)
_atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
Multiply 4.0 and 1.0
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038]
_atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002]
_atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109]
_atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912]
_atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257]
_atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191]
_atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236]
_atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081]
_atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997]
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
_atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j]
Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)]
Multiply 4.0 and (2.4740406130885555+0.009j)
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T']
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz']
Set _space_group_symop.operation_xyz to derived value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499],
[ 0.00045859, 0.0050264 , -0.00250548],
[ 0.00104499, -0.00250548, 0.02854618]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3])
Multiply (9.896162452354222+0.036j) and 0.7734335061305293
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([0.3145, 0.6704, 0.6425])
Multiply 6.283185307179586 and 1.9274999999999998
Multiply (7.654023622761623+0.027843606220699053j) and (0.8980275757606146-0.43993916985591724j)
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499],
[ 0.00045859, 0.0050264 , -0.00250548],
[ 0.00104499, -0.00250548, 0.02854618]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3])
Multiply (9.896162452354222+0.036j) and 0.7734335061305293
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([ 0.1855, 1.1704, -0.6425])
Multiply 6.283185307179586 and -1.9274999999999998
Multiply (7.654023622761623+0.027843606220699053j) and (0.8980275757606146+0.43993916985591724j)
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499],
[ 0.00045859, 0.0050264 , -0.00250548],
[ 0.00104499, -0.00250548, 0.02854618]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3])
Multiply (9.896162452354222+0.036j) and 0.7734335061305293
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([-0.3145, -0.6704, -0.6425])
Multiply 6.283185307179586 and -1.9274999999999998
Multiply (7.654023622761623+0.027843606220699053j) and (0.8980275757606146+0.43993916985591724j)
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499],
[ 0.00045859, 0.0050264 , -0.00250548],
[ 0.00104499, -0.00250548, 0.02854618]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3])
Multiply (9.896162452354222+0.036j) and 0.7734335061305293
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([ 0.8145, -0.1704, 0.6425])
Multiply 6.283185307179586 and 1.9274999999999998
Multiply (7.654023622761623+0.027843606220699053j) and (0.8980275757606146-0.43993916985591724j)
_atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
Multiply 4.0 and 1.0
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038]
_atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002]
_atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109]
_atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912]
_atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257]
_atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191]
_atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236]
_atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081]
_atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997]
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
_atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j]
Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)]
Multiply 4.0 and (2.4740406130885555+0.009j)
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T']
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz']
Set _space_group_symop.operation_xyz to derived value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499],
[ 0.00168151, 0.00644007, -0.00357926],
[ 0.00104499, -0.00357926, 0.02854618]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3])
Multiply (9.896162452354222+0.036j) and 0.7734335061305293
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([0.2789, 0.7488, 0.8378])
Multiply 6.283185307179586 and 2.5134
Multiply (7.654023622761623+0.027843606220699053j) and (-0.9964577209353439-0.0840952459318621j)
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499],
[ 0.00168151, 0.00644007, -0.00357926],
[ 0.00104499, -0.00357926, 0.02854618]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3])
Multiply (9.896162452354222+0.036j) and 0.7734335061305293
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([ 0.2211, 1.2488, -0.8378])
Multiply 6.283185307179586 and -2.5134
Multiply (7.654023622761623+0.027843606220699053j) and (-0.9964577209353439+0.0840952459318621j)
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499],
[ 0.00168151, 0.00644007, -0.00357926],
[ 0.00104499, -0.00357926, 0.02854618]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3])
Multiply (9.896162452354222+0.036j) and 0.7734335061305293
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([-0.2789, -0.7488, -0.8378])
Multiply 6.283185307179586 and -2.5134
Multiply (7.654023622761623+0.027843606220699053j) and (-0.9964577209353439+0.0840952459318621j)
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499],
[ 0.00168151, 0.00644007, -0.00357926],
[ 0.00104499, -0.00357926, 0.02854618]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3])
Multiply (9.896162452354222+0.036j) and 0.7734335061305293
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([ 0.7789, -0.2488, 0.8378])
Multiply 6.283185307179586 and 2.5134
Multiply (7.654023622761623+0.027843606220699053j) and (-0.9964577209353439-0.0840952459318621j)
_atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
Multiply 4.0 and 1.0
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038]
_atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002]
_atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109]
_atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912]
_atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257]
_atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191]
_atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236]
_atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081]
_atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997]
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
_atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j]
Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)]
Multiply 4.0 and (2.4740406130885555+0.009j)
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T']
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz']
Set _space_group_symop.operation_xyz to derived value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999],
[ 0.0021401 , 0.00534055, -0.00357926],
[-0.00208999, -0.00357926, 0.03670223]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3])
Multiply (9.896162452354222+0.036j) and 0.7186936942823525
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([0.3417, 0.8529, 0.8859])
Multiply 6.283185307179586 and 2.6577
Multiply (7.112309552100761+0.02587297299416469j) and (-0.5479720782770586-0.8364966236804073j)
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999],
[ 0.0021401 , 0.00534055, -0.00357926],
[-0.00208999, -0.00357926, 0.03670223]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3])
Multiply (9.896162452354222+0.036j) and 0.7186936942823525
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([ 0.1583, 1.3529, -0.8859])
Multiply 6.283185307179586 and -2.6577
Multiply (7.112309552100761+0.02587297299416469j) and (-0.5479720782770586+0.8364966236804073j)
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999],
[ 0.0021401 , 0.00534055, -0.00357926],
[-0.00208999, -0.00357926, 0.03670223]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3])
Multiply (9.896162452354222+0.036j) and 0.7186936942823525
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([-0.3417, -0.8529, -0.8859])
Multiply 6.283185307179586 and -2.6577
Multiply (7.112309552100761+0.02587297299416469j) and (-0.5479720782770586+0.8364966236804073j)
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999],
[ 0.0021401 , 0.00534055, -0.00357926],
[-0.00208999, -0.00357926, 0.03670223]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3])
Multiply (9.896162452354222+0.036j) and 0.7186936942823525
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([ 0.8417, -0.3529, 0.8859])
Multiply 6.283185307179586 and 2.6577
Multiply (7.112309552100761+0.02587297299416469j) and (-0.5479720782770586-0.8364966236804073j)
_atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
Multiply 4.0 and 1.0
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038]
_atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002]
_atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109]
_atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912]
_atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257]
_atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191]
_atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236]
_atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081]
_atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997]
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
_atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j]
Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)]
Multiply 4.0 and (2.4740406130885555+0.009j)
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T']
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz']
Set _space_group_symop.operation_xyz to derived value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666],
[ 0.00168151, 0.00659715, -0.00357926],
[-0.00069666, -0.00357926, 0.02854618]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3])
Multiply (9.896162452354222+0.036j) and 0.7734335061305293
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([0.4445, 0.8778, 0.7425])
Multiply 6.283185307179586 and 2.2275
Multiply (7.654023622761623+0.027843606220699053j) and (0.14090123193758328+0.9900236577165574j)
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666],
[ 0.00168151, 0.00659715, -0.00357926],
[-0.00069666, -0.00357926, 0.02854618]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3])
Multiply (9.896162452354222+0.036j) and 0.7734335061305293
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([ 0.0555, 1.3778, -0.7425])
Multiply 6.283185307179586 and -2.2275
Multiply (7.654023622761623+0.027843606220699053j) and (0.14090123193758328-0.9900236577165574j)
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666],
[ 0.00168151, 0.00659715, -0.00357926],
[-0.00069666, -0.00357926, 0.02854618]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3])
Multiply (9.896162452354222+0.036j) and 0.7734335061305293
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([-0.4445, -0.8778, -0.7425])
Multiply 6.283185307179586 and -2.2275
Multiply (7.654023622761623+0.027843606220699053j) and (0.14090123193758328-0.9900236577165574j)
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666],
[ 0.00168151, 0.00659715, -0.00357926],
[-0.00069666, -0.00357926, 0.02854618]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3])
Multiply (9.896162452354222+0.036j) and 0.7734335061305293
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([ 0.9445, -0.3778, 0.7425])
Multiply 6.283185307179586 and 2.2275
Multiply (7.654023622761623+0.027843606220699053j) and (0.14090123193758328+0.9900236577165574j)
_atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
Multiply 4.0 and 1.0
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038]
_atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002]
_atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109]
_atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912]
_atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257]
_atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191]
_atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236]
_atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081]
_atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997]
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
_atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j]
Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)]
Multiply 4.0 and (2.4740406130885555+0.009j)
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T']
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz']
Set _space_group_symop.operation_xyz to derived value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666],
[ 0.00045859, 0.00408395, -0.00178963],
[-0.00069666, -0.00178963, 0.03588662]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3])
Multiply (9.896162452354222+0.036j) and 0.7239886357083923
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([0.4797, 0.7975, 0.5487])
Multiply 6.283185307179586 and 1.6461
Multiply (7.164709152628552+0.02606359088550212j) and (-0.6074312988461219-0.7943722157667106j)
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666],
[ 0.00045859, 0.00408395, -0.00178963],
[-0.00069666, -0.00178963, 0.03588662]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3])
Multiply (9.896162452354222+0.036j) and 0.7239886357083923
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([ 0.0203, 1.2975, -0.5487])
Multiply 6.283185307179586 and -1.6461
Multiply (7.164709152628552+0.02606359088550212j) and (-0.6074312988461219+0.7943722157667106j)
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666],
[ 0.00045859, 0.00408395, -0.00178963],
[-0.00069666, -0.00178963, 0.03588662]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3])
Multiply (9.896162452354222+0.036j) and 0.7239886357083923
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([-0.4797, -0.7975, -0.5487])
Multiply 6.283185307179586 and -1.6461
Multiply (7.164709152628552+0.02606359088550212j) and (-0.6074312988461219+0.7943722157667106j)
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666],
[ 0.00045859, 0.00408395, -0.00178963],
[-0.00069666, -0.00178963, 0.03588662]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3])
Multiply (9.896162452354222+0.036j) and 0.7239886357083923
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([ 0.9797, -0.2975, 0.5487])
Multiply 6.283185307179586 and 1.6461
Multiply (7.164709152628552+0.02606359088550212j) and (-0.6074312988461219-0.7943722157667106j)
_atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
Multiply 4.0 and 1.0
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038]
_atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002]
_atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109]
_atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912]
_atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257]
_atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191]
_atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236]
_atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081]
_atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997]
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
_atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j]
Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)]
Multiply 4.0 and (2.4740406130885555+0.009j)
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T']
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz']
Set _space_group_symop.operation_xyz to derived value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999],
[ 0.00076432, 0.0043981 , -0.00071585],
[ 0.00208999, -0.00071585, 0.02528376]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3])
Multiply (9.896162452354222+0.036j) and 0.7964795718997827
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([0.4549, 0.6092, 0.2873])
Multiply 6.283185307179586 and 0.8619
Multiply (7.882091233501795+0.028673264588392176j) and (0.6465767771189658-0.7628489177356492j)
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999],
[ 0.00076432, 0.0043981 , -0.00071585],
[ 0.00208999, -0.00071585, 0.02528376]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3])
Multiply (9.896162452354222+0.036j) and 0.7964795718997827
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([ 0.0451, 1.1092, -0.2873])
Multiply 6.283185307179586 and -0.8619
Multiply (7.882091233501795+0.028673264588392176j) and (0.6465767771189658+0.7628489177356492j)
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999],
[ 0.00076432, 0.0043981 , -0.00071585],
[ 0.00208999, -0.00071585, 0.02528376]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3])
Multiply (9.896162452354222+0.036j) and 0.7964795718997827
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([-0.4549, -0.6092, -0.2873])
Multiply 6.283185307179586 and -0.8619
Multiply (7.882091233501795+0.028673264588392176j) and (0.6465767771189658+0.7628489177356492j)
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999],
[ 0.00076432, 0.0043981 , -0.00071585],
[ 0.00208999, -0.00071585, 0.02528376]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3])
Multiply (9.896162452354222+0.036j) and 0.7964795718997827
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([ 0.9549, -0.1092, 0.2873])
Multiply 6.283185307179586 and 0.8619
Multiply (7.882091233501795+0.028673264588392176j) and (0.6465767771189658-0.7628489177356492j)
_space_group.multiplicity: is_value True provide_value True value 4
Function passed variables array([0, 1, 1]) {'o': 7.089183774059499, 'c': 4.937241951340578, 'h': 0.8251013988543182}
names in cat = {'_atom_site.fract_y', '_atom_site.label', '_atom_site.label_component_5', '_atom_site_aniso.B_13', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_1', '_atom_site.restraints', '_atom_site_aniso.B_11_su', '_atom_site.fract_xyz', '_atom_site_aniso.B_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_23_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_11_su', '_atom_site.description', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.label_component_2', '_atom_site.occupancy_su', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site.disorder_assembly', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11', '_atom_site.constraints', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_4', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_y', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22_su', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site.attached_hydrogens', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.occupancy', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22'}
names in cat -> ['_atom_site.fract_y', '_atom_site.label', '_atom_site.fract_xyz', '_atom_site_aniso.U_13', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.fract_x']
_atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)']
_atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
Multiply 4.0 and 1.0
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038]
_atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002]
_atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109]
_atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912]
_atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257]
_atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191]
_atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236]
_atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081]
_atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997]
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
_atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j]
Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)]
Multiply 4.0 and (7.136183774059499+0.032j)
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T']
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz']
Set _space_group_symop.operation_xyz to derived value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163],
[-0.00122291, 0.00518347, -0.00250548],
[ 0.00592163, -0.00250548, 0.03507102]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1])
Multiply (28.544735096237996+0.128j) and 0.9653702972323704
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([0.5505, 0.6374, 0.1605])
Multiply 6.283185307179586 and 0.7978999999999999
Multiply (27.55623940427455+0.12356739804574342j) and (0.29644156389506426-0.9550509929817614j)
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163],
[-0.00122291, 0.00518347, -0.00250548],
[ 0.00592163, -0.00250548, 0.03507102]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.00714455, -0.00768896, 0.0375765 ]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1])
Multiply (28.544735096237996+0.128j) and 0.9557437397415288
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([-0.0505, 1.1374, -0.1605])
Multiply 6.283185307179586 and 0.9769
Multiply (27.28145187080977+0.1223351986869157j) and (0.989485438630814-0.14463252309762753j)
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([0., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163],
[-0.00122291, 0.00518347, -0.00250548],
[ 0.00592163, -0.00250548, 0.03507102]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([0.00469872, 0.00267799, 0.03256553]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1])
Multiply (28.544735096237996+0.128j) and 0.9653702972323704
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([-0.5505, -0.6374, -0.1605])
Multiply 6.283185307179586 and -0.7978999999999999
Multiply (27.55623940427455+0.12356739804574342j) and (0.29644156389506426+0.9550509929817614j)
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163],
[-0.00122291, 0.00518347, -0.00250548],
[ 0.00592163, -0.00250548, 0.03507102]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00714455, 0.00768896, -0.0375765 ]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1])
Multiply (28.544735096237996+0.128j) and 0.9557437397415288
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([ 1.0505, -0.1374, 0.1605])
Multiply 6.283185307179586 and 0.023100000000000037
Multiply (27.28145187080977+0.1223351986869157j) and (0.989485438630814+0.14463252309762747j)
_atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
Multiply 4.0 and 1.0
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038]
_atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002]
_atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109]
_atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912]
_atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257]
_atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191]
_atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236]
_atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081]
_atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997]
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
_atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j]
Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)]
Multiply 4.0 and (7.136183774059499+0.032j)
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T']
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz']
Set _space_group_symop.operation_xyz to derived value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04],
[-8.11221020e-19, 5.18347468e-03, -1.89944434e-18],
[ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1])
Multiply (28.544735096237996+0.128j) and 0.9684112470278164
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([0.4009, 0.5162, 0.229 ])
Multiply 6.283185307179586 and 0.7452
Multiply (27.643042510626515+0.12395663961956051j) and (-0.03015471762085737-0.9995452431006845j)
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04],
[-8.11221020e-19, 5.18347468e-03, -1.89944434e-18],
[ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.00016713, -0.00518347, 0.02691497]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1])
Multiply (28.544735096237996+0.128j) and 0.9684112470278164
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ])
Multiply 6.283185307179586 and 0.7872
Multiply (27.643042510626515+0.12395663961956051j) and (0.23161207609990628-0.9728082268385128j)
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([0., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04],
[-8.11221020e-19, 5.18347468e-03, -1.89944434e-18],
[ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([0.00016713, 0.00518347, 0.02691497]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1])
Multiply (28.544735096237996+0.128j) and 0.9684112470278164
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([-0.4009, -0.5162, -0.229 ])
Multiply 6.283185307179586 and -0.7452
Multiply (27.643042510626515+0.12395663961956051j) and (-0.03015471762085737+0.9995452431006845j)
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04],
[-8.11221020e-19, 5.18347468e-03, -1.89944434e-18],
[ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00016713, 0.00518347, -0.02691497]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1])
Multiply (28.544735096237996+0.128j) and 0.9684112470278164
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ])
Multiply 6.283185307179586 and 0.21280000000000002
Multiply (27.643042510626515+0.12395663961956051j) and (0.2316120760999063+0.9728082268385128j)
_atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
Multiply 4.0 and 1.0
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038]
_atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002]
_atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109]
_atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912]
_atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257]
_atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191]
_atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236]
_atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081]
_atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997]
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
_atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j]
Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)]
Multiply 4.0 and (7.136183774059499+0.032j)
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T']
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz']
Set _space_group_symop.operation_xyz to derived value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996],
[-0.00045859, 0.00518347, -0.00250548],
[ 0.00626996, -0.00250548, 0.05219872]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1])
Multiply (28.544735096237996+0.128j) and 0.9489765141100169
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([0.2501, 0.5707, 0.6014])
Multiply 6.283185307179586 and 1.1721
Multiply (27.088283207821792+0.12146899380608217j) and (0.47014947936152074+0.8825868042612528j)
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996],
[-0.00045859, 0.00518347, -0.00250548],
[ 0.00626996, -0.00250548, 0.05219872]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.00672856, -0.00768896, 0.0547042 ]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1])
Multiply (28.544735096237996+0.128j) and 0.9395134334696358
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([ 0.2499, 1.0707, -0.6014])
Multiply 6.283185307179586 and 0.46929999999999994
Multiply (26.818162077747775+0.12025771948411339j) and (-0.981453606444414+0.19169981324261437j)
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([0., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996],
[-0.00045859, 0.00518347, -0.00250548],
[ 0.00626996, -0.00250548, 0.05219872]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([0.00581137, 0.00267799, 0.04969324]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1])
Multiply (28.544735096237996+0.128j) and 0.9489765141100169
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([-0.2501, -0.5707, -0.6014])
Multiply 6.283185307179586 and -1.1721
Multiply (27.088283207821792+0.12146899380608217j) and (0.47014947936152074-0.8825868042612528j)
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996],
[-0.00045859, 0.00518347, -0.00250548],
[ 0.00626996, -0.00250548, 0.05219872]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00672856, 0.00768896, -0.0547042 ]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1])
Multiply (28.544735096237996+0.128j) and 0.9395134334696358
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([ 0.7501, -0.0707, 0.6014])
Multiply 6.283185307179586 and 0.5307000000000001
Multiply (26.818162077747775+0.12025771948411339j) and (-0.981453606444414-0.19169981324261415j)
_atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
Multiply 4.0 and 1.0
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038]
_atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002]
_atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109]
_atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912]
_atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257]
_atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191]
_atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236]
_atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081]
_atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997]
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
_atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j]
Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)]
Multiply 4.0 and (4.954241951340578+0.009j)
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T']
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz']
Set _space_group_symop.operation_xyz to derived value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166],
[ 0. , 0.0056547 , -0.0014317 ],
[ 0.00174166, -0.0014317 , 0.01875892]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1])
Multiply (19.816967805362314+0.036j) and 0.9786803411779742
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([0.417 , 0.693 , 0.4954])
Multiply 6.283185307179586 and 1.1884
Multiply (19.39447681286492+0.03523249228240707j) and (0.3774529259182519+0.9260287731575897j)
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166],
[ 0. , 0.0056547 , -0.0014317 ],
[ 0.00174166, -0.0014317 , 0.01875892]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.00174166, -0.0070864 , 0.02019062]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1])
Multiply (19.816967805362314+0.036j) and 0.9730916341856838
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([ 0.083 , 1.193 , -0.4954])
Multiply 6.283185307179586 and 0.6976
Multiply (19.283725586325097+0.035031298830684614j) and (-0.32332291133593644-0.946288695380672j)
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([0., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166],
[ 0. , 0.0056547 , -0.0014317 ],
[ 0.00174166, -0.0014317 , 0.01875892]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([0.00174166, 0.00422299, 0.01732721]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1])
Multiply (19.816967805362314+0.036j) and 0.9786803411779742
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([-0.417 , -0.693 , -0.4954])
Multiply 6.283185307179586 and -1.1884
Multiply (19.39447681286492+0.03523249228240707j) and (0.3774529259182519-0.9260287731575897j)
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166],
[ 0. , 0.0056547 , -0.0014317 ],
[ 0.00174166, -0.0014317 , 0.01875892]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00174166, 0.0070864 , -0.02019062]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1])
Multiply (19.816967805362314+0.036j) and 0.9730916341856838
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([ 0.917 , -0.193 , 0.4954])
Multiply 6.283185307179586 and 0.30240000000000006
Multiply (19.283725586325097+0.035031298830684614j) and (-0.3233229113359368+0.9462886953806718j)
_atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
Multiply 4.0 and 1.0
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038]
_atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002]
_atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109]
_atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912]
_atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257]
_atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191]
_atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236]
_atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081]
_atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997]
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
_atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j]
Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)]
Multiply 4.0 and (4.954241951340578+0.009j)
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T']
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz']
Set _space_group_symop.operation_xyz to derived value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499],
[ 0.00045859, 0.0050264 , -0.00250548],
[ 0.00104499, -0.00250548, 0.02854618]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1])
Multiply (19.816967805362314+0.036j) and 0.9718424185580988
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([0.3145, 0.6704, 0.6425])
Multiply 6.283185307179586 and 1.3129
Multiply (19.258969920451293+0.03498632706809156j) and (-0.38500418382406487+0.9229148272933779j)
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499],
[ 0.00045859, 0.0050264 , -0.00250548],
[ 0.00104499, -0.00250548, 0.02854618]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.0005864 , -0.00753188, 0.03105166]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1])
Multiply (19.816967805362314+0.036j) and 0.9621513218451488
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([ 0.1855, 1.1704, -0.6425])
Multiply 6.283185307179586 and 0.5278999999999999
Multiply (19.066921768892108+0.034637447586425354j) and (-0.9846741104080234-0.17440440445174446j)
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([0., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499],
[ 0.00045859, 0.0050264 , -0.00250548],
[ 0.00104499, -0.00250548, 0.02854618]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([0.00150359, 0.00252092, 0.02604069]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1])
Multiply (19.816967805362314+0.036j) and 0.9718424185580988
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([-0.3145, -0.6704, -0.6425])
Multiply 6.283185307179586 and -1.3129
Multiply (19.258969920451293+0.03498632706809156j) and (-0.38500418382406487-0.9229148272933779j)
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499],
[ 0.00045859, 0.0050264 , -0.00250548],
[ 0.00104499, -0.00250548, 0.02854618]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.0005864 , 0.00753188, -0.03105166]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1])
Multiply (19.816967805362314+0.036j) and 0.9621513218451488
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([ 0.8145, -0.1704, 0.6425])
Multiply 6.283185307179586 and 0.47209999999999996
Multiply (19.066921768892108+0.034637447586425354j) and (-0.9846741104080233+0.17440440445174513j)
_atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
Multiply 4.0 and 1.0
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038]
_atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002]
_atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109]
_atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912]
_atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257]
_atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191]
_atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236]
_atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081]
_atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997]
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
_atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j]
Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)]
Multiply 4.0 and (4.954241951340578+0.009j)
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T']
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz']
Set _space_group_symop.operation_xyz to derived value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499],
[ 0.00168151, 0.00644007, -0.00357926],
[ 0.00104499, -0.00357926, 0.02854618]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1])
Multiply (19.816967805362314+0.036j) and 0.9725558981384091
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([0.2789, 0.7488, 0.8378])
Multiply 6.283185307179586 and 1.5866
Multiply (19.273108922324084+0.03501201233298273j) and (-0.8555811757594806-0.5176686697937444j)
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499],
[ 0.00168151, 0.00644007, -0.00357926],
[ 0.00104499, -0.00357926, 0.02854618]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00063651, -0.01001934, 0.03212544]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1])
Multiply (19.816967805362314+0.036j) and 0.958730971732089
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([ 0.2211, 1.2488, -0.8378])
Multiply 6.283185307179586 and 0.41100000000000014
Multiply (18.999140800818534+0.0345143149823552j) and (-0.8476779360850837+0.5305111843067333j)
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499],
[ 0.00168151, 0.00644007, -0.00357926],
[ 0.00104499, -0.00357926, 0.02854618]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([0.0027265 , 0.00286081, 0.02496691]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1])
Multiply (19.816967805362314+0.036j) and 0.9725558981384091
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([-0.2789, -0.7488, -0.8378])
Multiply 6.283185307179586 and -1.5866
Multiply (19.273108922324084+0.03501201233298273j) and (-0.8555811757594806+0.5176686697937444j)
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499],
[ 0.00168151, 0.00644007, -0.00357926],
[ 0.00104499, -0.00357926, 0.02854618]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.00063651, 0.01001934, -0.03212544]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1])
Multiply (19.816967805362314+0.036j) and 0.958730971732089
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([ 0.7789, -0.2488, 0.8378])
Multiply 6.283185307179586 and 0.589
Multiply (18.999140800818534+0.0345143149823552j) and (-0.8476779360850834-0.5305111843067338j)
_atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
Multiply 4.0 and 1.0
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038]
_atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002]
_atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109]
_atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912]
_atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257]
_atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191]
_atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236]
_atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081]
_atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997]
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
_atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j]
Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)]
Multiply 4.0 and (4.954241951340578+0.009j)
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T']
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz']
Set _space_group_symop.operation_xyz to derived value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999],
[ 0.0021401 , 0.00534055, -0.00357926],
[-0.00208999, -0.00357926, 0.03670223]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1])
Multiply (19.816967805362314+0.036j) and 0.9657171901190778
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([0.3417, 0.8529, 0.8859])
Multiply 6.283185307179586 and 1.7388
Multiply (19.13758646567472+0.0347658188442868j) and (-0.07031360770530552-0.9975249353131301j)
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999],
[ 0.0021401 , 0.00534055, -0.00357926],
[-0.00208999, -0.00357926, 0.03670223]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00423009, -0.00891981, 0.04028149]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1])
Multiply (19.816967805362314+0.036j) and 0.9519894762588565
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([ 0.1583, 1.3529, -0.8859])
Multiply 6.283185307179586 and 0.46699999999999997
Multiply (18.86554480206549+0.034271621145318835j) and (-0.9785809043254721+0.2058626087698814j)
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999],
[ 0.0021401 , 0.00534055, -0.00357926],
[-0.00208999, -0.00357926, 0.03670223]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([5.01124386e-05, 1.76128789e-03, 3.31229636e-02]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1])
Multiply (19.816967805362314+0.036j) and 0.9657171901190778
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([-0.3417, -0.8529, -0.8859])
Multiply 6.283185307179586 and -1.7388
Multiply (19.13758646567472+0.0347658188442868j) and (-0.07031360770530552+0.9975249353131301j)
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999],
[ 0.0021401 , 0.00534055, -0.00357926],
[-0.00208999, -0.00357926, 0.03670223]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.00423009, 0.00891981, -0.04028149]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1])
Multiply (19.816967805362314+0.036j) and 0.9519894762588565
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([ 0.8417, -0.3529, 0.8859])
Multiply 6.283185307179586 and 0.533
Multiply (18.86554480206549+0.034271621145318835j) and (-0.9785809043254722-0.2058626087698812j)
_atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
Multiply 4.0 and 1.0
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038]
_atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002]
_atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109]
_atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912]
_atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257]
_atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191]
_atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236]
_atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081]
_atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997]
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
_atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j]
Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)]
Multiply 4.0 and (4.954241951340578+0.009j)
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T']
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz']
Set _space_group_symop.operation_xyz to derived value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666],
[ 0.00168151, 0.00659715, -0.00357926],
[-0.00069666, -0.00357926, 0.02854618]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1])
Multiply (19.816967805362314+0.036j) and 0.972403145927135
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([0.4445, 0.8778, 0.7425])
Multiply 6.283185307179586 and 1.6203
Multiply (19.270081836671064+0.03500651325337686j) and (-0.7276769922567357-0.6859199624884748j)
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666],
[ 0.00168151, 0.00659715, -0.00357926],
[-0.00069666, -0.00357926, 0.02854618]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00237817, -0.01017641, 0.03212544]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1])
Multiply (19.816967805362314+0.036j) and 0.9585803909004582
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([ 0.0555, 1.3778, -0.7425])
Multiply 6.283185307179586 and 0.6353000000000001
Multiply (18.996156745326+0.034508894072416495j) and (-0.6598967652662869-0.751356279797468j)
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666],
[ 0.00168151, 0.00659715, -0.00357926],
[-0.00069666, -0.00357926, 0.02854618]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([0.00098484, 0.00301789, 0.02496691]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1])
Multiply (19.816967805362314+0.036j) and 0.972403145927135
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([-0.4445, -0.8778, -0.7425])
Multiply 6.283185307179586 and -1.6203
Multiply (19.270081836671064+0.03500651325337686j) and (-0.7276769922567357+0.6859199624884748j)
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666],
[ 0.00168151, 0.00659715, -0.00357926],
[-0.00069666, -0.00357926, 0.02854618]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.00237817, 0.01017641, -0.03212544]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1])
Multiply (19.816967805362314+0.036j) and 0.9585803909004582
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([ 0.9445, -0.3778, 0.7425])
Multiply 6.283185307179586 and 0.3647
Multiply (18.996156745326+0.034508894072416495j) and (-0.659896765266287+0.7513562797974679j)
_atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
Multiply 4.0 and 1.0
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038]
_atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002]
_atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109]
_atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912]
_atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257]
_atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191]
_atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236]
_atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081]
_atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997]
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
_atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j]
Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)]
Multiply 4.0 and (4.954241951340578+0.009j)
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T']
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz']
Set _space_group_symop.operation_xyz to derived value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666],
[ 0.00045859, 0.00408395, -0.00178963],
[-0.00069666, -0.00178963, 0.03588662]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1])
Multiply (19.816967805362314+0.036j) and 0.9642628955422949
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([0.4797, 0.7975, 0.5487])
Multiply 6.283185307179586 and 1.3462
Multiply (19.1087667568671+0.034713464239522616j) and (-0.5683033825403164+0.8228190963955776j)
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666],
[ 0.00045859, 0.00408395, -0.00178963],
[-0.00069666, -0.00178963, 0.03588662]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00115526, -0.00587358, 0.03767625]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1])
Multiply (19.816967805362314+0.036j) and 0.9573848446048031
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([ 0.0203, 1.2975, -0.5487])
Multiply 6.283185307179586 and 0.7487999999999999
Multiply (18.972464642875185+0.03446585440577291j) and (-0.00753975093035805-0.999971575673983j)
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666],
[ 0.00045859, 0.00408395, -0.00178963],
[-0.00069666, -0.00178963, 0.03588662]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00023807, 0.00229432, 0.03409699]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1])
Multiply (19.816967805362314+0.036j) and 0.9642628955422949
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([-0.4797, -0.7975, -0.5487])
Multiply 6.283185307179586 and -1.3462
Multiply (19.1087667568671+0.034713464239522616j) and (-0.5683033825403164-0.8228190963955776j)
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666],
[ 0.00045859, 0.00408395, -0.00178963],
[-0.00069666, -0.00178963, 0.03588662]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.00115526, 0.00587358, -0.03767625]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1])
Multiply (19.816967805362314+0.036j) and 0.9573848446048031
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([ 0.9797, -0.2975, 0.5487])
Multiply 6.283185307179586 and 0.2512
Multiply (18.972464642875185+0.03446585440577291j) and (-0.007539750930356917+0.999971575673983j)
_atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
Multiply 4.0 and 1.0
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038]
_atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002]
_atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109]
_atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912]
_atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257]
_atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191]
_atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236]
_atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081]
_atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997]
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
_atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j]
Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)]
Multiply 4.0 and (4.954241951340578+0.009j)
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T']
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz']
Set _space_group_symop.operation_xyz to derived value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999],
[ 0.00076432, 0.0043981 , -0.00071585],
[ 0.00208999, -0.00071585, 0.02528376]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1])
Multiply (19.816967805362314+0.036j) and 0.9721451540056394
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([0.4549, 0.6092, 0.2873])
Multiply 6.283185307179586 and 0.8965
Multiply (19.264969219068742+0.034997225544203016j) and (0.7958963466810155-0.6054329073810019j)
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999],
[ 0.00076432, 0.0043981 , -0.00071585],
[ 0.00208999, -0.00071585, 0.02528376]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.00132567, -0.00511395, 0.02599961]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1])
Multiply (19.816967805362314+0.036j) and 0.9693654859738761
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([ 0.0451, 1.1092, -0.2873])
Multiply 6.283185307179586 and 0.8219
Multiply (19.209884627173697+0.03489715749505953j) and (0.43655056741874054-0.899679721949081j)
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([0., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999],
[ 0.00076432, 0.0043981 , -0.00071585],
[ 0.00208999, -0.00071585, 0.02528376]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([0.00285431, 0.00368225, 0.0245679 ]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1])
Multiply (19.816967805362314+0.036j) and 0.9721451540056394
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([-0.4549, -0.6092, -0.2873])
Multiply 6.283185307179586 and -0.8965
Multiply (19.264969219068742+0.034997225544203016j) and (0.7958963466810155+0.6054329073810019j)
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999],
[ 0.00076432, 0.0043981 , -0.00071585],
[ 0.00208999, -0.00071585, 0.02528376]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00132567, 0.00511395, -0.02599961]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1])
Multiply (19.816967805362314+0.036j) and 0.9693654859738761
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([ 0.9549, -0.1092, 0.2873])
Multiply 6.283185307179586 and 0.17810000000000004
Multiply (19.209884627173697+0.03489715749505953j) and (0.4365505674187404+0.8996797219490811j)
_space_group.multiplicity: is_value True provide_value True value 4
Function passed variables array([1, 1, 1]) {'o': 6.958571589938414, 'c': 4.798547239854071, 'h': 0.8009990954909061}
names in cat = {'_atom_site.fract_y', '_atom_site.label', '_atom_site.label_component_5', '_atom_site_aniso.B_13', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_1', '_atom_site.restraints', '_atom_site_aniso.B_11_su', '_atom_site.fract_xyz', '_atom_site_aniso.B_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_23_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_11_su', '_atom_site.description', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.label_component_2', '_atom_site.occupancy_su', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site.disorder_assembly', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11', '_atom_site.constraints', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_4', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_y', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22_su', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site.attached_hydrogens', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.occupancy', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22'}
names in cat -> ['_atom_site.fract_y', '_atom_site.label', '_atom_site.fract_xyz', '_atom_site_aniso.U_13', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.fract_x']
_atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)']
_atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
Multiply 4.0 and 1.0
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038]
_atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002]
_atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109]
_atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912]
_atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257]
_atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191]
_atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236]
_atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081]
_atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997]
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
_atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j]
Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)]
Multiply 4.0 and (7.0055715899384134+0.032j)
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T']
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz']
Set _space_group_symop.operation_xyz to derived value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([-1., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163],
[-0.00122291, 0.00518347, -0.00250548],
[ 0.00592163, -0.00250548, 0.03507102]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1])
Multiply (28.022286359753654+0.128j) and 0.9522238003557777
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([0.5505, 0.6374, 0.1605])
Multiply 6.283185307179586 and 1.3484
Multiply (26.683488012142497+0.12188464644553955j) and (-0.5796225614451026+0.8148850754945867j)
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163],
[-0.00122291, 0.00518347, -0.00250548],
[ 0.00592163, -0.00250548, 0.03507102]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.01145877, -0.00891187, 0.04349813]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1])
Multiply (28.022286359753654+0.128j) and 0.9381280943508415
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([-0.0505, 1.1374, -0.1605])
Multiply 6.283185307179586 and 0.9264
Multiply (26.288494102029276+0.12008039607690772j) and (0.8949655099049149-0.4461353338177058j)
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([1., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163],
[-0.00122291, 0.00518347, -0.00250548],
[ 0.00592163, -0.00250548, 0.03507102]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([0.00901295, 0.00145508, 0.03848716]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1])
Multiply (28.022286359753654+0.128j) and 0.9522238003557777
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([-0.5505, -0.6374, -0.1605])
Multiply 6.283185307179586 and -1.3484
Multiply (26.683488012142497+0.12188464644553955j) and (-0.5796225614451026-0.8148850754945867j)
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([-1., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163],
[-0.00122291, 0.00518347, -0.00250548],
[ 0.00592163, -0.00250548, 0.03507102]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.01145877, 0.00891187, -0.04349813]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1])
Multiply (28.022286359753654+0.128j) and 0.9381280943508415
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([ 1.0505, -0.1374, 0.1605])
Multiply 6.283185307179586 and 1.0736
Multiply (26.288494102029276+0.12008039607690772j) and (0.8949655099049146+0.4461353338177062j)
_atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
Multiply 4.0 and 1.0
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038]
_atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002]
_atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109]
_atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912]
_atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257]
_atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191]
_atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236]
_atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081]
_atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997]
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
_atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j]
Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)]
Multiply 4.0 and (7.0055715899384134+0.032j)
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T']
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz']
Set _space_group_symop.operation_xyz to derived value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([-1., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04],
[-8.11221020e-19, 5.18347468e-03, -1.89944434e-18],
[ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1])
Multiply (28.022286359753654+0.128j) and 0.9633466116313109
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([0.4009, 0.5162, 0.229 ])
Multiply 6.283185307179586 and 1.1461000000000001
Multiply (26.995174614830983+0.12330836628880779j) and (0.6074312988461205+0.7943722157667117j)
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 1., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04],
[-8.11221020e-19, 5.18347468e-03, -1.89944434e-18],
[ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.00507643, -0.00518347, 0.0270821 ]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1])
Multiply (28.022286359753654+0.128j) and 0.9633466116313109
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ])
Multiply 6.283185307179586 and 0.8863
Multiply (26.995174614830983+0.12330836628880779j) and (0.755487675046343-0.6551628597937091j)
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([1., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04],
[-8.11221020e-19, 5.18347468e-03, -1.89944434e-18],
[ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([0.00507643, 0.00518347, 0.0270821 ]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1])
Multiply (28.022286359753654+0.128j) and 0.9633466116313109
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([-0.4009, -0.5162, -0.229 ])
Multiply 6.283185307179586 and -1.1461000000000001
Multiply (26.995174614830983+0.12330836628880779j) and (0.6074312988461205-0.7943722157667117j)
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([-1., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04],
[-8.11221020e-19, 5.18347468e-03, -1.89944434e-18],
[ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00507643, 0.00518347, -0.0270821 ]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1])
Multiply (28.022286359753654+0.128j) and 0.9633466116313109
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ])
Multiply 6.283185307179586 and 1.1137000000000001
Multiply (26.995174614830983+0.12330836628880779j) and (0.7554876750463427+0.6551628597937094j)
_atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
Multiply 4.0 and 1.0
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038]
_atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002]
_atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109]
_atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912]
_atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257]
_atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191]
_atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236]
_atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081]
_atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997]
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
_atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j]
Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)]
Multiply 4.0 and (7.0055715899384134+0.032j)
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T']
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz']
Set _space_group_symop.operation_xyz to derived value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([-1., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996],
[-0.00045859, 0.00518347, -0.00250548],
[ 0.00626996, -0.00250548, 0.05219872]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1])
Multiply (28.022286359753654+0.128j) and 0.9334169705230049
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([0.2501, 0.5707, 0.6014])
Multiply 6.283185307179586 and 1.4222000000000001
Multiply (26.156477641049378+0.11947737222694463j) and (-0.8828820336562603+0.4695948409501387j)
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 1., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996],
[-0.00045859, 0.00518347, -0.00250548],
[ 0.00626996, -0.00250548, 0.05219872]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.01163785, -0.00814755, 0.06097417]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1])
Multiply (28.022286359753654+0.128j) and 0.9224154421721962
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([ 0.2499, 1.0707, -0.6014])
Multiply 6.283185307179586 and 0.7192
Multiply (25.848189663208068+0.11806917659804111j) and (-0.192316440849983-0.9813329641761734j)
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([1., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996],
[-0.00045859, 0.00518347, -0.00250548],
[ 0.00626996, -0.00250548, 0.05219872]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([0.01072066, 0.0022194 , 0.0559632 ]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1])
Multiply (28.022286359753654+0.128j) and 0.9334169705230049
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([-0.2501, -0.5707, -0.6014])
Multiply 6.283185307179586 and -1.4222000000000001
Multiply (26.156477641049378+0.11947737222694463j) and (-0.8828820336562603-0.4695948409501387j)
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([-1., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996],
[-0.00045859, 0.00518347, -0.00250548],
[ 0.00626996, -0.00250548, 0.05219872]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.01163785, 0.00814755, -0.06097417]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1])
Multiply (28.022286359753654+0.128j) and 0.9224154421721962
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([ 0.7501, -0.0707, 0.6014])
Multiply 6.283185307179586 and 1.2808000000000002
Multiply (25.848189663208068+0.11806917659804111j) and (-0.19231644084998428+0.9813329641761732j)
_atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
Multiply 4.0 and 1.0
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038]
_atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002]
_atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109]
_atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912]
_atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257]
_atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191]
_atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236]
_atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081]
_atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997]
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
_atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j]
Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)]
Multiply 4.0 and (4.815547239854071+0.009j)
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T']
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz']
Set _space_group_symop.operation_xyz to derived value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
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Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1])
Multiply (19.262188959416285+0.036j) and 0.9712231909188231
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Multiply array([[1., 0., 0.],
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[0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([0.417 , 0.693 , 0.4954])
Multiply 6.283185307179586 and 1.6054
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Multiply -1 and array([1, 1, 1])
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Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.],
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[ 0., 0., -1.]])
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Multiply array([ 0.00590712, -0.0070864 , 0.02193228]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1])
Multiply (19.262188959416285+0.036j) and 0.965677067624235
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([ 0.083 , 1.193 , -0.4954])
Multiply 6.283185307179586 and 0.7806
Multiply (18.601054150353033+0.03476437443447246j) and (0.1910831099551943-0.9815738612503142j)
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
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Multiply array([0.00590712, 0.00422299, 0.01906887]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
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Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1])
Multiply (19.262188959416285+0.036j) and 0.9712231909188231
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([-0.417 , -0.693 , -0.4954])
Multiply 6.283185307179586 and -1.6054
Multiply (18.70788462524561+0.03496403487307763j) and (-0.7886121150354395+0.6148909919809614j)
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([-1., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166],
[ 0. , 0.0056547 , -0.0014317 ],
[ 0.00174166, -0.0014317 , 0.01875892]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00590712, 0.0070864 , -0.02193228]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1])
Multiply (19.262188959416285+0.036j) and 0.965677067624235
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([ 0.917 , -0.193 , 0.4954])
Multiply 6.283185307179586 and 1.2194
Multiply (18.601054150353033+0.03476437443447246j) and (0.19108310995519479+0.9815738612503141j)
_atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
Multiply 4.0 and 1.0
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038]
_atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002]
_atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109]
_atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912]
_atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257]
_atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191]
_atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236]
_atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081]
_atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997]
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
_atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j]
Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)]
Multiply 4.0 and (4.815547239854071+0.009j)
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T']
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz']
Set _space_group_symop.operation_xyz to derived value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([-1., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499],
[ 0.00045859, 0.0050264 , -0.00250548],
[ 0.00104499, -0.00250548, 0.02854618]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1])
Multiply (19.262188959416285+0.036j) and 0.9650402414561352
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([0.3145, 0.6704, 0.6425])
Multiply 6.283185307179586 and 1.6274
Multiply (18.588787484368794+0.034741448692420865j) and (-0.6963638712552319-0.7176889011336506j)
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 1., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499],
[ 0.00045859, 0.0050264 , -0.00250548],
[ 0.00104499, -0.00250548, 0.02854618]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.0046031 , -0.00707329, 0.03209665]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1])
Multiply (19.262188959416285+0.036j) and 0.9571711735006313
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([ 0.1855, 1.1704, -0.6425])
Multiply 6.283185307179586 and 0.7133999999999999
Multiply (18.43721201047539+0.034458162246022724j) and (-0.22794303831220783-0.9736744688472628j)
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([1., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499],
[ 0.00045859, 0.0050264 , -0.00250548],
[ 0.00104499, -0.00250548, 0.02854618]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([0.00552028, 0.00297951, 0.02708569]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1])
Multiply (19.262188959416285+0.036j) and 0.9650402414561352
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([-0.3145, -0.6704, -0.6425])
Multiply 6.283185307179586 and -1.6274
Multiply (18.588787484368794+0.034741448692420865j) and (-0.6963638712552319+0.7176889011336506j)
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([-1., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499],
[ 0.00045859, 0.0050264 , -0.00250548],
[ 0.00104499, -0.00250548, 0.02854618]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.0046031 , 0.00707329, -0.03209665]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1])
Multiply (19.262188959416285+0.036j) and 0.9571711735006313
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([ 0.8145, -0.1704, 0.6425])
Multiply 6.283185307179586 and 1.2866
Multiply (18.43721201047539+0.034458162246022724j) and (-0.2279430383122065+0.9736744688472632j)
_atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
Multiply 4.0 and 1.0
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038]
_atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002]
_atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109]
_atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912]
_atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257]
_atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191]
_atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236]
_atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081]
_atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997]
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
_atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j]
Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)]
Multiply 4.0 and (4.815547239854071+0.009j)
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T']
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz']
Set _space_group_symop.operation_xyz to derived value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499],
[ 0.00168151, 0.00644007, -0.00357926],
[ 0.00104499, -0.00357926, 0.02854618]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1])
Multiply (19.262188959416285+0.036j) and 0.9609561941448496
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([0.2789, 0.7488, 0.8378])
Multiply 6.283185307179586 and 1.8655
Multiply (18.510119793339612+0.034594422989214585j) and (0.6636651414324576-0.7480297989033833j)
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499],
[ 0.00168151, 0.00644007, -0.00357926],
[ 0.00104499, -0.00357926, 0.02854618]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.00590921, -0.00833783, 0.03317043]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1])
Multiply (19.262188959416285+0.036j) and 0.9536891756048913
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([ 0.2211, 1.2488, -0.8378])
Multiply 6.283185307179586 and 0.6321000000000002
Multiply (18.370141109051357+0.03433281032177608j) and (-0.6748692816878812-0.7379372958687502j)
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499],
[ 0.00168151, 0.00644007, -0.00357926],
[ 0.00104499, -0.00357926, 0.02854618]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([0.00927223, 0.00454232, 0.02601191]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1])
Multiply (19.262188959416285+0.036j) and 0.9609561941448496
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([-0.2789, -0.7488, -0.8378])
Multiply 6.283185307179586 and -1.8655
Multiply (18.510119793339612+0.034594422989214585j) and (0.6636651414324576+0.7480297989033833j)
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499],
[ 0.00168151, 0.00644007, -0.00357926],
[ 0.00104499, -0.00357926, 0.02854618]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00590921, 0.00833783, -0.03317043]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1])
Multiply (19.262188959416285+0.036j) and 0.9536891756048913
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([ 0.7789, -0.2488, 0.8378])
Multiply 6.283185307179586 and 1.3679
Multiply (18.370141109051357+0.03433281032177608j) and (-0.6748692816878811+0.7379372958687502j)
_atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
Multiply 4.0 and 1.0
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038]
_atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002]
_atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109]
_atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912]
_atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257]
_atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191]
_atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236]
_atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081]
_atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997]
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
_atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j]
Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)]
Multiply 4.0 and (4.815547239854071+0.009j)
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T']
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz']
Set _space_group_symop.operation_xyz to derived value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999],
[ 0.0021401 , 0.00534055, -0.00357926],
[-0.00208999, -0.00357926, 0.03670223]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1])
Multiply (19.262188959416285+0.036j) and 0.9574668627857501
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([0.3417, 0.8529, 0.8859])
Multiply 6.283185307179586 and 2.0805
Multiply (18.442907633358622+0.034468807060287j) and (0.8747888843334536+0.4845042908443964j)
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999],
[ 0.0021401 , 0.00534055, -0.00357926],
[-0.00208999, -0.00357926, 0.03670223]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.0042496 , -0.00677971, 0.0381915 ]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1])
Multiply (19.262188959416285+0.036j) and 0.9519708993087251
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([ 0.1583, 1.3529, -0.8859])
Multiply 6.283185307179586 and 0.6253000000000001
Multiply (18.337043346350118+0.0342709523751141j) and (-0.7057726608992066-0.7084383890835204j)
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999],
[ 0.0021401 , 0.00534055, -0.00357926],
[-0.00208999, -0.00357926, 0.03670223]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([0.0085298 , 0.00390139, 0.03103298]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1])
Multiply (19.262188959416285+0.036j) and 0.9574668627857501
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([-0.3417, -0.8529, -0.8859])
Multiply 6.283185307179586 and -2.0805
Multiply (18.442907633358622+0.034468807060287j) and (0.8747888843334536-0.4845042908443964j)
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999],
[ 0.0021401 , 0.00534055, -0.00357926],
[-0.00208999, -0.00357926, 0.03670223]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.0042496 , 0.00677971, -0.0381915 ]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1])
Multiply (19.262188959416285+0.036j) and 0.9519708993087251
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([ 0.8417, -0.3529, 0.8859])
Multiply 6.283185307179586 and 1.3747
Multiply (18.337043346350118+0.0342709523751141j) and (-0.7057726608992063+0.7084383890835207j)
_atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
Multiply 4.0 and 1.0
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038]
_atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002]
_atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109]
_atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912]
_atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257]
_atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191]
_atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236]
_atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081]
_atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997]
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
_atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j]
Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)]
Multiply 4.0 and (4.815547239854071+0.009j)
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T']
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz']
Set _space_group_symop.operation_xyz to derived value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666],
[ 0.00168151, 0.00659715, -0.00357926],
[-0.00069666, -0.00357926, 0.02854618]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1])
Multiply (19.262188959416285+0.036j) and 0.9622950399164023
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([0.4445, 0.8778, 0.7425])
Multiply 6.283185307179586 and 2.0648
Multiply (18.535908893578778+0.03464262143699048j) and (0.9182529716809622+0.39599429288700866j)
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666],
[ 0.00168151, 0.00659715, -0.00357926],
[-0.00069666, -0.00357926, 0.02854618]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.00610152, -0.0084949 , 0.03142877]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1])
Multiply (19.262188959416285+0.036j) and 0.9550178966516093
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([ 0.0555, 1.3778, -0.7425])
Multiply 6.283185307179586 and 0.6908
Multiply (18.39573518492759+0.03438064427945793j) and (-0.36344635545896103-0.9316151279920257j)
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666],
[ 0.00168151, 0.00659715, -0.00357926],
[-0.00069666, -0.00357926, 0.02854618]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([0.00946453, 0.0046994 , 0.02427025]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1])
Multiply (19.262188959416285+0.036j) and 0.9622950399164023
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([-0.4445, -0.8778, -0.7425])
Multiply 6.283185307179586 and -2.0648
Multiply (18.535908893578778+0.03464262143699048j) and (0.9182529716809622-0.39599429288700866j)
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666],
[ 0.00168151, 0.00659715, -0.00357926],
[-0.00069666, -0.00357926, 0.02854618]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00610152, 0.0084949 , -0.03142877]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1])
Multiply (19.262188959416285+0.036j) and 0.9550178966516093
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([ 0.9445, -0.3778, 0.7425])
Multiply 6.283185307179586 and 1.3092000000000001
Multiply (18.39573518492759+0.03438064427945793j) and (-0.3634463554589606+0.931615127992026j)
_atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
Multiply 4.0 and 1.0
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038]
_atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002]
_atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109]
_atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912]
_atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257]
_atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191]
_atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236]
_atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081]
_atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997]
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
_atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j]
Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)]
Multiply 4.0 and (4.815547239854071+0.009j)
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T']
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz']
Set _space_group_symop.operation_xyz to derived value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666],
[ 0.00045859, 0.00408395, -0.00178963],
[-0.00069666, -0.00178963, 0.03588662]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1])
Multiply (19.262188959416285+0.036j) and 0.9584279443757461
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([0.4797, 0.7975, 0.5487])
Multiply 6.283185307179586 and 1.8259
Multiply (18.461420168550543+0.034503405997526854j) and (0.4590217373521847-0.8884250360262153j)
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666],
[ 0.00045859, 0.00408395, -0.00178963],
[-0.00069666, -0.00178963, 0.03588662]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.00539047, -0.00541499, 0.03697959]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1])
Multiply (19.262188959416285+0.036j) and 0.9533386884258273
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([ 0.0203, 1.2975, -0.5487])
Multiply 6.283185307179586 and 0.7690999999999999
Multiply (18.36338995878037+0.034320192783329775j) and (0.11972098308426342-0.99280757763493j)
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666],
[ 0.00045859, 0.00408395, -0.00178963],
[-0.00069666, -0.00178963, 0.03588662]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([0.00630766, 0.00275291, 0.03340033]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1])
Multiply (19.262188959416285+0.036j) and 0.9584279443757461
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([-0.4797, -0.7975, -0.5487])
Multiply 6.283185307179586 and -1.8259
Multiply (18.461420168550543+0.034503405997526854j) and (0.4590217373521847+0.8884250360262153j)
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666],
[ 0.00045859, 0.00408395, -0.00178963],
[-0.00069666, -0.00178963, 0.03588662]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00539047, 0.00541499, -0.03697959]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1])
Multiply (19.262188959416285+0.036j) and 0.9533386884258273
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([ 0.9797, -0.2975, 0.5487])
Multiply 6.283185307179586 and 1.2309
Multiply (18.36338995878037+0.034320192783329775j) and (0.1197209830842639+0.9928075776349299j)
_atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
Multiply 4.0 and 1.0
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038]
_atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002]
_atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109]
_atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912]
_atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257]
_atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191]
_atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236]
_atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081]
_atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997]
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
_atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j]
Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)]
Multiply 4.0 and (4.815547239854071+0.009j)
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T']
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz']
Set _space_group_symop.operation_xyz to derived value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([-1., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999],
[ 0.00076432, 0.0043981 , -0.00071585],
[ 0.00208999, -0.00071585, 0.02528376]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1])
Multiply (19.262188959416285+0.036j) and 0.9624501586797809
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([0.4549, 0.6092, 0.2873])
Multiply 6.283185307179586 and 1.3514
Multiply (18.53889682051013+0.03464820571247211j) and (-0.5948789050974785+0.803815332193922j)
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999],
[ 0.00076432, 0.0043981 , -0.00071585],
[ 0.00208999, -0.00071585, 0.02528376]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.00563989, -0.00434963, 0.0280896 ]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1])
Multiply (19.262188959416285+0.036j) and 0.9626367734104639
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([ 0.0451, 1.1092, -0.2873])
Multiply 6.283185307179586 and 0.8669999999999999
Multiply (18.542491428715156+0.0346549238427767j) and (0.6706855765367196-0.7417417727387396j)
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([1., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999],
[ 0.00076432, 0.0043981 , -0.00071585],
[ 0.00208999, -0.00071585, 0.02528376]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([0.00716854, 0.00444657, 0.02665789]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1])
Multiply (19.262188959416285+0.036j) and 0.9624501586797809
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([-0.4549, -0.6092, -0.2873])
Multiply 6.283185307179586 and -1.3514
Multiply (18.53889682051013+0.03464820571247211j) and (-0.5948789050974785-0.803815332193922j)
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([-1., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999],
[ 0.00076432, 0.0043981 , -0.00071585],
[ 0.00208999, -0.00071585, 0.02528376]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00563989, 0.00434963, -0.0280896 ]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1])
Multiply (19.262188959416285+0.036j) and 0.9626367734104639
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([ 0.9549, -0.1092, 0.2873])
Multiply 6.283185307179586 and 1.133
Multiply (18.542491428715156+0.0346549238427767j) and (0.6706855765367199+0.7417417727387393j)
_space_group.multiplicity: is_value True provide_value True value 4
Adding _refln.f_complex, found pre-existing names: ['_refln.hkl', '_refln.index_l', '_refln.f_meas', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_refln.index_h', '_refln.index_k']
_refln.hkl: is_value False provide_value False value [[0, 0, 3], [0, 1, 1], [1, 1, 1]]
_refln.f_complex: is_value True provide_value True value [(-24.483011935688957-0.14531513873147306j), (-32.10013070476692-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)]
Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table', '_refln.f_complex'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.rt']}
Set _refln.f_complex to derived value [(-24.483011935688957-0.14531513873147306j), (-32.10013070476692-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)]
Function passed variables (-24.483011935688957-0.14531513873147306j)
Function passed variables (-32.10013070476692-0.022105624142555236j)
Function passed variables (6.968572973478574+0.03567944175180271j)
ok
testNoInCell (TestPyCIFRW.DicEvalTestCase) ... Adding _refln.f_calc, found pre-existing names: ['_refln.hkl', '_refln.index_l', '_refln.f_meas', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_refln.index_h', '_refln.index_k']
_refln.hkl: is_value False provide_value False value [[0, 0, 3], [0, 1, 1], [1, 1, 1]]
_refln.f_calc: is_value True provide_value False value [24.483443179680272, 32.100138316239985, 6.968664313142063]
Turning [24.483443179680272, 32.100138316239985, 6.968664313142063] into string
Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table', '_refln.f_complex', '_refln.f_calc'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.rt']}
Set _refln.F_calc to derived value [24.483443179680272, 32.100138316239985, 6.968664313142063]
CIF_CORE3.0.06 is a DDLm dictionary
Import mode All applied to following frames
['_reflns.limit_k_min', '_geom_torsion.atom_site_label_3', '_geom_angle.atom_site_label_3', '_cell_measurement_refln.index_l', '_atom_type.radius_bond', '_atom_site.label_component_2', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_31', '_diffrn_orient_refln.index_h', '_diffrn_reflns_transf_matrix.33', '_atom_site.label_component_6', '_atom_type_scat.cromer_mann_a4', '_geom_angle.site_symmetry_2', '_geom_bond.site_symmetry_2', '_atom_site_aniso.u_23', '_diffrn_reflns.limit_h_min', '_atom_sites_fract_transform.mat_21', '_geom_hbond.site_symmetry_d', '_atom_site.fract_x', '_atom_sites_cartn_transform.mat_23', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns_transf_matrix.12', '_atom_site.label', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_c', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.u_23_su', '_cell.angle_beta_su', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_33', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_orient_refln.angle_psi', '_atom_type.atomic_number', '_atom_site_aniso.b_13', '_atom_sites_cartn_transform.mat_31', '_display_colour.hue', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.32', '_diffrn_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_type.electron_count', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_1', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_12', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_refln.index_k', '_geom_torsion.site_symmetry_4', '_cell.angle_alpha_su', '_diffrn_refln.angle_theta', '_space_group.name_schoenflies', '_exptl_crystal_appearance.hue', '_atom_type_scat.dispersion_real_cu', '_display_colour.red', '_atom_site_aniso.u_12', '_atom_sites_fract_transform.mat_33', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_y', '_diffrn_orient_refln.angle_kappa', '_atom_site.cartn_z', '_diffrn_refln.counts_peak', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_12', '_exptl_crystal_face.index_k', '_atom_site.label_component_5', '_geom_hbond.site_symmetry_h', '_atom_sites_cartn_transform.mat_11', '_cell.angle_gamma', '_geom_torsion.site_symmetry_2', '_cell.angle_gamma_su', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.11', '_cell.length_a_su', '_diffrn_refln.angle_chi', '_geom_contact.atom_site_label_2', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_x', '_diffrn_refln.angle_psi', '_diffrn_refln.angle_phi', '_exptl_crystal_face.diffr_phi', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_33_su', '_reflns.limit_l_min', '_diffrn_reflns.limit_k_min', '_geom_angle.site_symmetry_1', '_diffrn_refln.index_k', '_reflns.limit_h_min', '_diffrn_orient_refln.index_l', '_reflns.limit_h_max', '_cell.length_c', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_0', '_geom_contact.atom_site_label_1', '_cell_measurement_refln.index_k', '_atom_site_aniso.b_23', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a3', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_22', '_cell.length_a', '_atom_site_aniso.u_22_su', '_display_colour.green', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.mat_11', '_diffrn_reflns_transf_matrix.31', '_atom_site.fract_y_su', '_atom_site_aniso.u_13_su', '_atom_site.label_component_4', '_cell.angle_alpha', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_22_su', '_atom_type.display_colour', '_atom_site_aniso.b_33_su', '_atom_site.cartn_y_su', '_diffrn_refln.counts_total', '_atom_sites_cartn_transform.vec_3', '_atom_sites_fract_transform.mat_32', '_refln.index_l', '_diffrn_orient_refln.angle_chi', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.21', '_geom_hbond.atom_site_label_a', '_diffrn_source.target', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.mat_32', '_cell_measurement_refln.index_h', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_bg_2', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_model_site.display_colour', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c1', '_atom_site.cartn_x_su', '_atom_site.fract_z', '_exptl_crystal_face.diffr_chi', '_diffrn_orient_matrix.ub_33', '_diffrn_orient_matrix.ub_21', '_geom_torsion.atom_site_label_2', '_diffrn_orient_matrix.ub_13', '_model_site.symop', '_atom_site_aniso.b_22', '_cell.length_b', '_space_group.name_h-m_ref', '_geom_angle.site_symmetry_3', '_diffrn_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.index_h', '_diffrn_orient_matrix.ub_12', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site_aniso.b_11_su', '_cell.length_c_su', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_11', '_geom_torsion.site_symmetry_1', '_atom_sites_fract_transform.vec_1', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_h_max', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.diffr_kappa', '_exptl_crystal_face.index_l', '_atom_sites_cartn_transform.mat_33', '_atom_site.cartn_z_su', '_atom_site_aniso.u_22', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_x_su', '_atom_type_scat.cromer_mann_b1', '_geom_bond.site_symmetry_1', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.b_23_su', '_geom_torsion.atom_site_label_4', '_diffrn_standard_refln.index_k', '_atom_type_scat.hi_ang_fox_c3', '_atom_type_scat.dispersion_imag_mo', '_cell.length_b_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_reflns_transf_matrix.22', '_geom_hbond.atom_site_label_h', '_reflns.limit_k_max', '_refln.index_h', '_exptl_crystal_face.diffr_psi', '_reflns.limit_l_max', '_atom_site_aniso.u_12_su', '_atom_site_aniso.b_12', '_refln.index_k', '_geom_angle.atom_site_label_1', '_atom_type.atomic_mass', '_diffrn_refln.index_l', '_atom_site_aniso.b_12_su', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.hi_ang_fox_c0']
TEMPL_ATTR1.4.08 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_attr.cif to cached dictionaries
COM_VAL1.4.05 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_enum.cif to cached dictionaries
Loopable cats:['geom_torsion', 'diffrn_standard_refln', 'audit_author', 'diffrn_radiation_wavelength', 'atom_type', 'journal_index', 'space_group_symop', 'publ_contact_author', 'diffrn_reflns_class', 'citation_author', 'valence_param', 'geom_contact', 'citation', 'geom_bond', 'diffrn_orient_refln', 'model_site', 'publ_author', 'space_group_wyckoff', 'diffrn_attenuator', 'publ_body', 'valence_ref', 'space_group_generator', 'chemical_conn_bond', 'reflns_class', 'atom_site_aniso', 'atom_type_scat', 'geom_hbond', 'audit_link', 'display_colour', 'refine_ls_class', 'atom_site', 'diffrn_refln', 'citation_editor', 'exptl_crystal_face', 'reflns_scale', 'audit_contact_author', 'chemical_conn_atom', 'diffrn_scale_group', 'geom_angle', 'refln', 'publ_manuscript_incl_extra', 'cell_measurement_refln', 'reflns_shell']
Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']}
Expansion cat/obj values: {('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su']}
Keys for categories{'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_author': [['_audit_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'space_group_symop': [['_space_group_symop.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'valence_param': [['_valence_param.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation': [['_citation.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'publ_author': [['_publ_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_body': [['_publ_body.label']], 'valence_ref': [['_valence_ref.id']], 'space_group_generator': [['_space_group_generator.key']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_link': [['_audit_link.block_code']], 'display_colour': [['_display_colour.hue']], 'refine_ls_class': [['_refine_ls_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'audit_contact_author': [['_audit_contact_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']]}
Doing full dictionary initialisation
Target id: geom_torsion
Syntax error at position 1410, line 42965 token =, value =
Surrounding text: .atom_site_label_1 = m1.label
.atom_site_label_2 *= m2.label
.atom_site_label_3 = m3.label
Syntax error in method for geom_torsion; leaving as is
("<class 'SyntaxError'>", 'SyntaxError()')
File "/<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel
meth_ast = parser.parse(drel_expr+"\n",lexer=lexer)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse
return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack
tok = call_errorfunc(self.errorfunc, errtoken, self)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc
r = errorfunc(token)
File "/<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error
raise SyntaxError
None
Target id: _cell.orthogonal_matrix
Found explicit loop category alias: c for cell
Target id: _cell.reciprocal_length_b
Target id: _display_colour.rgb
Found explicit loop category alias: c for display_colour
Target id: _cell.vector_a
Target id: _geom_hbond.distance_ha
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _cell.reciprocal_vector_c
Found explicit loop category alias: c for cell
Target id: _space_group_symop.r
Target id: _refln.b_calc
Target id: _geom_hbond.angle_dha
Found explicit loop category alias: a for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _atom_sites_fract_transform.matrix
Found explicit loop category alias: a for atom_sites_fract_transform
Target id: _atom_site.type_symbol
Target id: atom_type
WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods)
typelist = list()
__pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_1', '_atom_site.restraints', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_23_su', '_atom_site.B_iso_or_equiv', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.label_component_2', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site.label_component_4', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_y', '_atom_site.Cartn_z_su', '_atom_site.type_symbol', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.label', '_atom_site.label_component_5', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.fract_xyz', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11_su', '_atom_site.description', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.occupancy_su', '_atom_site.disorder_assembly', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11', '_atom_site.constraints', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_22_su', '_atom_site.site_symmetry_order', '_atom_site.attached_hydrogens', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.occupancy', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_atom_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile)
if type not in typelist:
typelist = drel_runtime.aug_append(typelist,type)
for type in copy(typelist):
__dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]})
__dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']})
Target id: _space_group_symop.seitz_matrix
Target id: _atom_sites_cartn_transform.mat_23
Target id: _atom_type.radius_contact
Target id: _diffrn_orient_matrix.ubij
Found explicit loop category alias: o for diffrn_orient_matrix
Target id: _diffrn_orient_refln.hkl
Found explicit loop category alias: a for diffrn_orient_refln
Target id: _cell.vector_c
Target id: _cell.convert_uiso_to_uij
Found explicit loop category alias: c for cell
Target id: _geom_hbond.distance_da
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refln.hkl
Found explicit loop category alias: r for refln
Target id: _diffrn_reflns_transf_matrix.tij
Found explicit loop category alias: t for diffrn_reflns_transf_matrix
Target id: _diffrn_reflns.limit_max
Found explicit loop category alias: t for diffrn_reflns
Target id: _atom_sites_cartn_transform.mat_31
Target id: _refln.d_spacing
Target id: _refln.intensity_calc
Target id: _cell.reciprocal_angle_alpha
Found explicit loop category alias: c for cell
Target id: _refln.b_meas
Target id: _cell.vector_b
Target id: geom_contact
WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods)
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr'])
rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for __pi2 in __loop_range2:
if ciffile["_model_site.symop"][__pi2]!='1_555':
continue
radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2])
radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2])
label = ciffile["_model_site.label"][__pi2]
__pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_space_group_symop.id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range3 = range(len(ciffile[__pycitems[0]]))
for ns in __loop_range3:
axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns])
for i in range(drel_runtime.drel_dot(-1,2),2+1,1):
for j in range(drel_runtime.drel_dot(-1,2),2+1,1):
for k in range(drel_runtime.drel_dot(-1,2),2+1,1):
tran = list( StarList([i,j,k]))
bxyz = drel_runtime.drel_add(axyz,tran)
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz)
d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1]))
if d<radb or d>radc:
continue
__dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]})
__dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]})
__dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]})
__dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]})
__dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]})
Target id: _atom_type_scat.cromer_mann_coeffs
Found explicit loop category alias: t for atom_type_scat
Target id: _atom_sites_fract_transform.vector
Found explicit loop category alias: t for atom_sites_fract_transform
Target id: _exptl_crystal.colour
Target id: geom_bond
WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods)
dmin = ciffile['_geom.bond_distance_min']
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for i in __loop_range1:
rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for j in __loop_range2:
if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]:
continue
d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j]))
if d<dmin or d>(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])):
continue
__dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]})
__dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]})
__dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]})
__dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]})
__dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]})
Target id: _atom_type.key
Target id: model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Found category used as item tag: subscribing
Set sub_subject to atom_type
WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods)
atomlist = list()
__pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_1', '_atom_site.restraints', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_23_su', '_atom_site.B_iso_or_equiv', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.label_component_2', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site.label_component_4', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_y', '_atom_site.Cartn_z_su', '_atom_site.type_symbol', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.label', '_atom_site.label_component_5', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.fract_xyz', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11_su', '_atom_site.description', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.occupancy_su', '_atom_site.disorder_assembly', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11', '_atom_site.constraints', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_22_su', '_atom_site.site_symmetry_order', '_atom_site.attached_hydrogens', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.occupancy', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_atom_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
axyz = ciffile["_atom_site.fract_xyz"][__pi1]
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz)
radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond')
radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact')
ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"])
atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0]))
molelist = list()
dmin = ciffile['_geom.bond_distance_min']
m = 0
n = 0
for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist):
if m1!=0:
continue
m = drel_runtime.aug_add(m,1)
n = drel_runtime.aug_add(n,1)
molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m]))
atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m]))
while True:
connect = "no"
for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist):
if m2!=m:
continue
for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist):
dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_space_group_symop.id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for ns in __loop_range2:
axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns])
bxyz,tran = Closest( axyz,a2,ciffile)
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz)
d = numpy.linalg.norm( numpy.subtract(cxyz,c2))
if d>dmin and d<dmax:
ls = list( [ls3[0],Symop( drel_runtime.drel_add(ns,1),tran,ciffile)])
if ls not in drel_runtime.drel_strip( molelist,0):
n = drel_runtime.aug_add(n,1)
molelist = drel_runtime.aug_append(molelist,StarList([ls,bxyz,cxyz,rb3,rc3,n,m]))
atomlist = drel_runtime.aug_remove(atomlist,StarList([ls3,a3,c3,rb3,rc3,m]))
connect = "yes"
if connect=="no":
break
for ls,ax,cx,rb,rc,n,m in copy(molelist):
__dreltarget.update({'_model_site.label':__dreltarget.get('_model_site.label',[])+[ls[0]]})
__dreltarget.update({'_model_site.symop':__dreltarget.get('_model_site.symop',[])+[ls[1]]})
__dreltarget.update({'_model_site.fract_xyz':__dreltarget.get('_model_site.fract_xyz',[])+[ax]})
__dreltarget.update({'_model_site.Cartn_xyz':__dreltarget.get('_model_site.Cartn_xyz',[])+[cx]})
__dreltarget.update({'_model_site.radius_bond':__dreltarget.get('_model_site.radius_bond',[])+[rb]})
__dreltarget.update({'_model_site.radius_contact':__dreltarget.get('_model_site.radius_contact',[])+[rc]})
__dreltarget.update({'_model_site.index':__dreltarget.get('_model_site.index',[])+[n]})
__dreltarget.update({'_model_site.mole_index':__dreltarget.get('_model_site.mole_index',[])+[m]})
Target id: _atom_type.number_in_cell
Found explicit loop category alias: t for atom_type
Target id: _cell.reciprocal_length_a
Target id: _atom_type_scat.hi_ang_fox_coeffs
Found explicit loop category alias: t for atom_type_scat
Target id: _cell.reciprocal_angle_gamma
Found explicit loop category alias: c for cell
Target id: _atom_sites_cartn_transform.mat_12
Target id: _atom_sites_cartn_transform.matrix
Target id: _atom_sites_cartn_transform.mat_11
Target id: _refine_ls.r_factor_all
Target id: _atom_site_aniso.matrix_b
Found explicit loop category alias: a for atom_site_aniso
Target id: _space_group.crystal_system
Target id: _atom_type_scat.dispersion_real
Found explicit loop category alias: q for atom_type_scat
Target id: _geom_hbond.distance_dh
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _model_site.adp_matrix_beta
Found explicit loop category alias: m for model_site
Set sub_subject to atom_site
Set sub_subject to space_group_symop
Target id: _refine_ls.f_calc_precision
Target id: _model_site.type_symbol
Target id: _cell.reciprocal_vector_b
Found explicit loop category alias: c for cell
Target id: _refln.f_calc
Target id: _cell.reciprocal_vector_a
Found explicit loop category alias: c for cell
Target id: _atom_site_aniso.type_symbol
Target id: _diffrn_reflns.limit_min
Found explicit loop category alias: t for diffrn_reflns
Target id: _geom_angle.value
Found explicit loop category alias: a for geom_angle
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _model_site.cartn_xyz
Found explicit loop category alias: m for model_site
Target id: _atom_sites_cartn_transform.mat_21
Target id: _space_group_symop.t
Target id: _reflns.limit_min
Found explicit loop category alias: t for reflns
Target id: _cell.reciprocal_angle_beta
Found explicit loop category alias: c for cell
Target id: _refln.f_meas_su
Target id: _model_site.adp_eigen_system
Target id: _model_site.radius_bond
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Target id: _atom_site.fract_xyz
Found explicit loop category alias: a for atom_site
Target id: _refln.f_squared_calc
Target id: _cell_measurement_refln.hkl
Found explicit loop category alias: c for cell_measurement_refln
Target id: _atom_sites_cartn_transform.mat_13
Target id: _refine_diff.density_rms
Target id: _refln.f_meas
Target id: _atom_sites_cartn_transform.mat_32
Target id: _exptl_crystal_face.hkl
Found explicit loop category alias: f for exptl_crystal_face
Target id: _cell.reciprocal_metric_tensor
Found explicit loop category alias: c for cell
Target id: _atom_site_aniso.matrix_u
Found explicit loop category alias: a for atom_site_aniso
Target id: _space_group.multiplicity
Target id: _cell.atomic_mass
Target id: _refln.f_complex
Found explicit loop category alias: r for refln
Found category used as item tag: subscribing
Set sub_subject to atom_type_scat
Target id: _cell.reciprocal_orthogonal_matrix
Target id: _refln.a_meas
Target id: _refln.a_calc
Target id: _space_group_symop.id
Target id: _reflns_shell.d_res_limits
Found explicit loop category alias: s for reflns_shell
Target id: _atom_sites_cartn_transform.mat_22
Target id: _atom_type_scat.dispersion_imag
Found explicit loop category alias: q for atom_type_scat
Target id: _model_site.radius_contact
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Target id: _cell.reciprocal_length_c
Target id: _exptl_crystal.density_diffrn
Target id: _atom_site.cartn_xyz
Found explicit loop category alias: a for atom_site
Target id: _geom_contact.distance
Found explicit loop category alias: c for geom_contact
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refine_diff.density_min
Target id: _refln.form_factor_table
Found explicit loop category alias: r for refln
Target id: _refln.f_squared_meas
Target id: _atom_sites_cartn_transform.mat_33
Target id: _cell.convert_uij_to_betaij
Found explicit loop category alias: c for cell
Target id: _diffrn_refln.hkl
Found explicit loop category alias: a for diffrn_refln
Target id: geom_angle
WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods)
dmin = ciffile['_geom.bond_distance_min']
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for i in __loop_range1:
rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for j in __loop_range2:
if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]:
continue
v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i])
d1 = numpy.linalg.norm( v1)
if d1<dmin or d1>(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])):
continue
rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range3 = range(len(ciffile[__pycitems[0]]))
__loop_range3 = [a for a in __loop_range3 if a > j]
for k in __loop_range3:
if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]:
continue
v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i])
d2 = numpy.linalg.norm( v2)
if d2<dmin or d2>(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])):
continue
angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2)))))
__dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]})
__dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]})
__dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]})
__dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]})
__dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]})
__dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]})
__dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]})
__dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]})
Target id: _refln.sin_theta_over_lambda
Found explicit loop category alias: r for refln
Target id: _atom_type_scat.dispersion
Found explicit loop category alias: s for atom_type_scat
Target id: _cell.metric_tensor
Found explicit loop category alias: c for cell
Target id: _atom_sites_cartn_transform.vector
Target id: _model_site.fract_xyz
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refln.f_squared_meas_su
Target id: _reflns.limit_max
Found explicit loop category alias: t for reflns
Target id: _geom_bond.distance
Found explicit loop category alias: b for geom_bond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _atom_site.site_symmetry_multiplicity
Found explicit loop category alias: a for atom_site
Target id: _refine_diff.density_max
Target id: _exptl_crystal.f_000
Target id: _space_group_symop.rt
Target id: _refln.phase_calc
Target id: _diffrn_standard_refln.hkl
Found explicit loop category alias: d for diffrn_standard_refln
Target id: _atom_site.tensor_beta
Found explicit loop category alias: a for atom_site
Target id: _cell.volume
Found explicit loop category alias: c for cell
Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"]
Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }']
Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"]
Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }']
Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"]
Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }']
Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"]
WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods)
def AtomType (s,ciffile):
m = len( s)
n = 1
if m>1 and s[1] not in '0123456789':
n = 2
if m>2 and s[2] in '+-':
n = 3
if m>3 and s[3] in '+-':
n = 4
AtomType = s[0:n]
return AtomType
WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods)
def Closest (v,w,ciffile):
d = numpy.subtract(v,w)
t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d))
Closest = list( [drel_runtime.drel_add(v,t),t])
return Closest
WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods)
def Symop (n,t,ciffile):
d = drel_runtime.drel_add(t,5)
Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2]))
return Symop
Set sub_subject to space_group_symop
WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods)
def SymEquiv (c,x,ciffile):
s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop')
SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile))
return SymEquiv
WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods)
def SymKey (s,ciffile):
if s=='.':
n = 1
else:
n = int( s[0])
SymKey = n
return SymKey
WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods)
def SeitzFromJones (j,ciffile):
joneschrs = "123456xyz/,+- "
s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64')
axis = 0
sign = 1
inum = 0
for i in range(0,numpy.subtract(len( j),1)+1,1):
c = j[i]
if c not in joneschrs:
print( 'illegal char in symmetry xyz')
if c==' ':
continue
if c==',':
axis = drel_runtime.aug_add(axis,1)
inum = 0
sign = 1
elif c=='+':
sign = drel_runtime.drel_dot(+1,1)
elif c=='-':
sign = drel_runtime.drel_dot(-1,1)
elif c=='x':
s[axis,0] = sign
elif c=='y':
s[axis,1] = sign
elif c=='z':
s[axis,2] = sign
else:
if inum==0:
m = int( c)
if inum==1 and c!='/':
print( 'illegal num in symmetry xyz')
if inum==2:
n = int( c)
if n==5:
print( 'illegal translation in symmetry xyz')
s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1]
sign = 1
inum = drel_runtime.aug_add(inum,1)
SeitzFromJones = s
return SeitzFromJones
WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods)
def SymLat (s,ciffile):
if s[0]==' ':
v = StarList([5,5,5])
else:
v = StarList([int( s[2]),int( s[3]),int( s[4])])
SymLat = numpy.subtract(v,5)
return SymLat
_atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24']
All recursive calls will set allow_defaults to False
Recursion watch: call stack: ['_atom_type.number_in_cell']
Aliases for _atom_type.number_in_cell: [('_atom_type.number_in_cell', ['_atom_type.number_in_cell', '_atom_type_number_in_cell'])]
Executing function for _atom_type.number_in_cell:
_atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H']
Function passed variables 'o'
names in cat = {'_atom_site.fract_y', '_atom_site.label', '_atom_site.label_component_5', '_atom_site_aniso.B_13', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_1', '_atom_site.restraints', '_atom_site_aniso.B_11_su', '_atom_site.fract_xyz', '_atom_site_aniso.B_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_23_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_11_su', '_atom_site.description', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.label_component_2', '_atom_site.occupancy_su', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site.disorder_assembly', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11', '_atom_site.constraints', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_4', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_y', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22_su', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site.attached_hydrogens', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.occupancy', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22'}
names in cat -> ['_atom_site.fract_y', '_atom_site.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site.U_iso_or_equiv', '_atom_site.fract_z', '_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.fract_x']
_atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)']
Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.type_symbol']
Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])]
Executing function for _atom_site.type_symbol:
_atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
Function passed variables 'o1'
Function passed variables 'o2'
Function passed variables 'o3'
Function passed variables 'c1'
Function passed variables 'c2'
Function passed variables 'c3'
Function passed variables 'c4'
Function passed variables 'c5'
Function passed variables 'c6'
Function passed variables 'c7'
Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.fract_x', '_atom_site.label', '_atom_site.u_iso_or_equiv', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.fract_z']
_atom_site.fract_x: is_value False provide_value False value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']}
Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity']
Aliases for _atom_site.site_symmetry_multiplicity: [('_atom_site.site_symmetry_multiplicity', ['_atom_site.site_symmetry_multiplicity', '_atom_site_site_symmetry_multiplicity', '_atom_site_symmetry_multiplicity', '_atom_site.symmetry_multiplicity'])]
Executing function for _atom_site.site_symmetry_multiplicity:
Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz']
Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])]
Executing function for _atom_site.fract_xyz:
_atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)']
_atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)']
_atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)']
Function passed variables 0.5505 0.6374 0.1605
Function passed variables 0.4009 0.5162 0.229
Function passed variables 0.2501 0.5707 0.6014
Function passed variables 0.417 0.693 0.4954
Function passed variables 0.3145 0.6704 0.6425
Function passed variables 0.2789 0.7488 0.8378
Function passed variables 0.3417 0.8529 0.8859
Function passed variables 0.4445 0.8778 0.7425
Function passed variables 0.4797 0.7975 0.5487
Function passed variables 0.4549 0.6092 0.2873
Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.type_symbol', '_atom_site.fract_x', '_atom_site.label', '_atom_site.u_iso_or_equiv', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.fract_z']
_atom_site.type_symbol: is_value False provide_value False value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.type_symbol', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']}
Set _atom_site.fract_xyz to derived value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Function passed variables [0.5505, 0.6374, 0.1605]
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r']
Aliases for _space_group_symop.r: []
Executing function for _space_group_symop.r:
Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix']
Aliases for _space_group_symop.seitz_matrix: []
Executing function for _space_group_symop.seitz_matrix:
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Function passed variables '+x,+y,+z'
Multiply 1 and 1
Multiply 1 and 1
Multiply 1 and 1
Function passed variables '1/2-x,1/2+y,-z'
Multiply 1 and 1
Multiply -1 and 1
Multiply 1 and 1
Multiply 1 and 1
Multiply -1 and 1
Function passed variables '-x,-y,-z'
Multiply -1 and 1
Multiply -1 and 1
Multiply -1 and 1
Function passed variables '1/2+x,1/2-y,+z'
Multiply 1 and 1
Multiply 1 and 1
Multiply 1 and 1
Multiply -1 and 1
Multiply 1 and 1
Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz']
_space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]]
Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.type_symbol', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']}
Set _space_group_symop.seitz_matrix to derived value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]]
Function passed variables [[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]
Function passed variables [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]
Function passed variables [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]
Function passed variables [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]
Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz']
_space_group_symop.seitz_matrix: is_value False provide_value False value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.type_symbol', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']}
Set _space_group_symop.r to derived value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] and [0.5505, 0.6374, 0.1605]
Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.t']
Aliases for _space_group_symop.t: []
Executing function for _space_group_symop.t:
_space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]]
Function passed variables array([[1., 0., 0., 0.],
[0., 1., 0., 0.],
[0., 0., 1., 0.],
[0., 0., 0., 1.]])
Function passed variables array([[-1. , 0. , 0. , 0.5],
[ 0. , 1. , 0. , 0.5],
[ 0. , 0. , -1. , 0. ],
[ 0. , 0. , 0. , 1. ]])
Function passed variables array([[-1., 0., 0., 0.],
[ 0., -1., 0., 0.],
[ 0., 0., -1., 0.],
[ 0., 0., 0., 1.]])
Function passed variables array([[ 1. , 0. , 0. , 0.5],
[ 0. , -1. , 0. , 0.5],
[ 0. , 0. , 1. , 0. ],
[ 0. , 0. , 0. , 1. ]])
Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.r', '_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz']
_space_group_symop.r: is_value False provide_value False value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.type_symbol', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']}
Set _space_group_symop.t to derived value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and [0.5505, 0.6374, 0.1605]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group.multiplicity']
Aliases for _space_group.multiplicity: []
Executing function for _space_group.multiplicity:
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Set _space_group.multiplicity to derived value 4
Function passed variables [0.4009, 0.5162, 0.229]
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and [0.4009, 0.5162, 0.229]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and [0.4009, 0.5162, 0.229]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group.multiplicity: is_value True provide_value True value 4
Function passed variables [0.2501, 0.5707, 0.6014]
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and [0.2501, 0.5707, 0.6014]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and [0.2501, 0.5707, 0.6014]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group.multiplicity: is_value True provide_value True value 4
Function passed variables [0.417, 0.693, 0.4954]
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and [0.417, 0.693, 0.4954]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and [0.417, 0.693, 0.4954]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and [0.417, 0.693, 0.4954]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and [0.417, 0.693, 0.4954]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group.multiplicity: is_value True provide_value True value 4
Function passed variables [0.3145, 0.6704, 0.6425]
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and [0.3145, 0.6704, 0.6425]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and [0.3145, 0.6704, 0.6425]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group.multiplicity: is_value True provide_value True value 4
Function passed variables [0.2789, 0.7488, 0.8378]
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and [0.2789, 0.7488, 0.8378]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and [0.2789, 0.7488, 0.8378]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group.multiplicity: is_value True provide_value True value 4
Function passed variables [0.3417, 0.8529, 0.8859]
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and [0.3417, 0.8529, 0.8859]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and [0.3417, 0.8529, 0.8859]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group.multiplicity: is_value True provide_value True value 4
Function passed variables [0.4445, 0.8778, 0.7425]
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and [0.4445, 0.8778, 0.7425]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and [0.4445, 0.8778, 0.7425]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group.multiplicity: is_value True provide_value True value 4
Function passed variables [0.4797, 0.7975, 0.5487]
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and [0.4797, 0.7975, 0.5487]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and [0.4797, 0.7975, 0.5487]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group.multiplicity: is_value True provide_value True value 4
Function passed variables [0.4549, 0.6092, 0.2873]
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and [0.4549, 0.6092, 0.2873]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and [0.4549, 0.6092, 0.2873]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group.multiplicity: is_value True provide_value True value 4
Adding _atom_site.site_symmetry_multiplicity, found pre-existing names: ['_atom_site.type_symbol', '_atom_site.fract_x', '_atom_site.label', '_atom_site.u_iso_or_equiv', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.fract_xyz', '_atom_site.fract_z']
_atom_site.type_symbol: is_value False provide_value False value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.type_symbol', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']}
Set _atom_site.site_symmetry_multiplicity to derived value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
Multiply 1.0 and 4.0
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
_atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
Multiply 1.0 and 4.0
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
_atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
Multiply 1.0 and 4.0
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
Function passed variables 'c'
names in cat = {'_atom_site.fract_y', '_atom_site.label', '_atom_site.label_component_5', '_atom_site_aniso.B_13', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_1', '_atom_site.restraints', '_atom_site_aniso.B_11_su', '_atom_site.fract_xyz', '_atom_site_aniso.B_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_23_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_11_su', '_atom_site.description', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.label_component_2', '_atom_site.occupancy_su', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site.disorder_assembly', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11', '_atom_site.constraints', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_4', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_y', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22_su', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site.attached_hydrogens', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.occupancy', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22'}
names in cat -> ['_atom_site.fract_y', '_atom_site.label', '_atom_site.fract_xyz', '_atom_site_aniso.U_13', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.fract_z', '_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.fract_x']
_atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
_atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
Multiply 1.0 and 4.0
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
_atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
Multiply 1.0 and 4.0
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
_atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
Multiply 1.0 and 4.0
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
_atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
Multiply 1.0 and 4.0
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
_atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
Multiply 1.0 and 4.0
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
_atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
Multiply 1.0 and 4.0
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
_atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
Multiply 1.0 and 4.0
Function passed variables 'h'
expected failure
testReflnF (TestPyCIFRW.DicEvalTestCase) ... names in cat = {'_atom_site.fract_y', '_atom_site.label', '_atom_site.label_component_5', '_atom_site_aniso.B_13', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_1', '_atom_site.restraints', '_atom_site_aniso.B_11_su', '_atom_site.fract_xyz', '_atom_site_aniso.B_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_23_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_11_su', '_atom_site.description', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.label_component_2', '_atom_site.occupancy_su', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site.disorder_assembly', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11', '_atom_site.constraints', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_4', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_y', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22_su', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site.attached_hydrogens', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.occupancy', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22'}
names in cat -> ['_atom_site.fract_y', '_atom_site.label', '_atom_site.fract_xyz', '_atom_site_aniso.U_13', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.fract_z', '_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.fract_x']
_atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
Adding _atom_type.number_in_cell, found pre-existing names: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass']
_atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H']
_atom_type.number_in_cell: is_value True provide_value False value [12.0, 28.0, 0.0]
Turning [12.0, 28.0, 0.0] into string
Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.type_symbol', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']}
Set _atom_type.number_in_cell to derived value [12.0, 28.0, 0.0]
Result: [12.0, 28.0, 0.0] Target: ['12', '28', '24']
CIF_CORE3.0.06 is a DDLm dictionary
Import mode All applied to following frames
['_reflns.limit_k_min', '_geom_torsion.atom_site_label_3', '_geom_angle.atom_site_label_3', '_cell_measurement_refln.index_l', '_atom_type.radius_bond', '_atom_site.label_component_2', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_31', '_diffrn_orient_refln.index_h', '_diffrn_reflns_transf_matrix.33', '_atom_site.label_component_6', '_atom_type_scat.cromer_mann_a4', '_geom_angle.site_symmetry_2', '_geom_bond.site_symmetry_2', '_atom_site_aniso.u_23', '_diffrn_reflns.limit_h_min', '_atom_sites_fract_transform.mat_21', '_geom_hbond.site_symmetry_d', '_atom_site.fract_x', '_atom_sites_cartn_transform.mat_23', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns_transf_matrix.12', '_atom_site.label', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_c', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.u_23_su', '_cell.angle_beta_su', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_33', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_orient_refln.angle_psi', '_atom_type.atomic_number', '_atom_site_aniso.b_13', '_atom_sites_cartn_transform.mat_31', '_display_colour.hue', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.32', '_diffrn_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_type.electron_count', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_1', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_12', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_refln.index_k', '_geom_torsion.site_symmetry_4', '_cell.angle_alpha_su', '_diffrn_refln.angle_theta', '_space_group.name_schoenflies', '_exptl_crystal_appearance.hue', '_atom_type_scat.dispersion_real_cu', '_display_colour.red', '_atom_site_aniso.u_12', '_atom_sites_fract_transform.mat_33', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_y', '_diffrn_orient_refln.angle_kappa', '_atom_site.cartn_z', '_diffrn_refln.counts_peak', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_12', '_exptl_crystal_face.index_k', '_atom_site.label_component_5', '_geom_hbond.site_symmetry_h', '_atom_sites_cartn_transform.mat_11', '_cell.angle_gamma', '_geom_torsion.site_symmetry_2', '_cell.angle_gamma_su', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.11', '_cell.length_a_su', '_diffrn_refln.angle_chi', '_geom_contact.atom_site_label_2', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_x', '_diffrn_refln.angle_psi', '_diffrn_refln.angle_phi', '_exptl_crystal_face.diffr_phi', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_33_su', '_reflns.limit_l_min', '_diffrn_reflns.limit_k_min', '_geom_angle.site_symmetry_1', '_diffrn_refln.index_k', '_reflns.limit_h_min', '_diffrn_orient_refln.index_l', '_reflns.limit_h_max', '_cell.length_c', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_0', '_geom_contact.atom_site_label_1', '_cell_measurement_refln.index_k', '_atom_site_aniso.b_23', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a3', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_22', '_cell.length_a', '_atom_site_aniso.u_22_su', '_display_colour.green', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.mat_11', '_diffrn_reflns_transf_matrix.31', '_atom_site.fract_y_su', '_atom_site_aniso.u_13_su', '_atom_site.label_component_4', '_cell.angle_alpha', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_22_su', '_atom_type.display_colour', '_atom_site_aniso.b_33_su', '_atom_site.cartn_y_su', '_diffrn_refln.counts_total', '_atom_sites_cartn_transform.vec_3', '_atom_sites_fract_transform.mat_32', '_refln.index_l', '_diffrn_orient_refln.angle_chi', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.21', '_geom_hbond.atom_site_label_a', '_diffrn_source.target', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.mat_32', '_cell_measurement_refln.index_h', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_bg_2', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_model_site.display_colour', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c1', '_atom_site.cartn_x_su', '_atom_site.fract_z', '_exptl_crystal_face.diffr_chi', '_diffrn_orient_matrix.ub_33', '_diffrn_orient_matrix.ub_21', '_geom_torsion.atom_site_label_2', '_diffrn_orient_matrix.ub_13', '_model_site.symop', '_atom_site_aniso.b_22', '_cell.length_b', '_space_group.name_h-m_ref', '_geom_angle.site_symmetry_3', '_diffrn_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.index_h', '_diffrn_orient_matrix.ub_12', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site_aniso.b_11_su', '_cell.length_c_su', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_11', '_geom_torsion.site_symmetry_1', '_atom_sites_fract_transform.vec_1', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_h_max', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.diffr_kappa', '_exptl_crystal_face.index_l', '_atom_sites_cartn_transform.mat_33', '_atom_site.cartn_z_su', '_atom_site_aniso.u_22', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_x_su', '_atom_type_scat.cromer_mann_b1', '_geom_bond.site_symmetry_1', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.b_23_su', '_geom_torsion.atom_site_label_4', '_diffrn_standard_refln.index_k', '_atom_type_scat.hi_ang_fox_c3', '_atom_type_scat.dispersion_imag_mo', '_cell.length_b_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_reflns_transf_matrix.22', '_geom_hbond.atom_site_label_h', '_reflns.limit_k_max', '_refln.index_h', '_exptl_crystal_face.diffr_psi', '_reflns.limit_l_max', '_atom_site_aniso.u_12_su', '_atom_site_aniso.b_12', '_refln.index_k', '_geom_angle.atom_site_label_1', '_atom_type.atomic_mass', '_diffrn_refln.index_l', '_atom_site_aniso.b_12_su', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.hi_ang_fox_c0']
TEMPL_ATTR1.4.08 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_attr.cif to cached dictionaries
COM_VAL1.4.05 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_enum.cif to cached dictionaries
Loopable cats:['geom_torsion', 'diffrn_standard_refln', 'audit_author', 'diffrn_radiation_wavelength', 'atom_type', 'journal_index', 'space_group_symop', 'publ_contact_author', 'diffrn_reflns_class', 'citation_author', 'valence_param', 'geom_contact', 'citation', 'geom_bond', 'diffrn_orient_refln', 'model_site', 'publ_author', 'space_group_wyckoff', 'diffrn_attenuator', 'publ_body', 'valence_ref', 'space_group_generator', 'chemical_conn_bond', 'reflns_class', 'atom_site_aniso', 'atom_type_scat', 'geom_hbond', 'audit_link', 'display_colour', 'refine_ls_class', 'atom_site', 'diffrn_refln', 'citation_editor', 'exptl_crystal_face', 'reflns_scale', 'audit_contact_author', 'chemical_conn_atom', 'diffrn_scale_group', 'geom_angle', 'refln', 'publ_manuscript_incl_extra', 'cell_measurement_refln', 'reflns_shell']
Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']}
Expansion cat/obj values: {('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su']}
Keys for categories{'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_author': [['_audit_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'space_group_symop': [['_space_group_symop.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'valence_param': [['_valence_param.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation': [['_citation.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'publ_author': [['_publ_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_body': [['_publ_body.label']], 'valence_ref': [['_valence_ref.id']], 'space_group_generator': [['_space_group_generator.key']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_link': [['_audit_link.block_code']], 'display_colour': [['_display_colour.hue']], 'refine_ls_class': [['_refine_ls_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'audit_contact_author': [['_audit_contact_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']]}
Doing full dictionary initialisation
Target id: geom_torsion
Syntax error at position 1410, line 49019 token =, value =
Surrounding text: .atom_site_label_1 = m1.label
.atom_site_label_2 *= m2.label
.atom_site_label_3 = m3.label
Syntax error in method for geom_torsion; leaving as is
("<class 'SyntaxError'>", 'SyntaxError()')
File "/<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel
meth_ast = parser.parse(drel_expr+"\n",lexer=lexer)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse
return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack
tok = call_errorfunc(self.errorfunc, errtoken, self)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc
r = errorfunc(token)
File "/<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error
raise SyntaxError
None
Target id: _cell.orthogonal_matrix
Found explicit loop category alias: c for cell
Target id: _cell.reciprocal_length_b
Target id: _display_colour.rgb
Found explicit loop category alias: c for display_colour
Target id: _cell.vector_a
Target id: _geom_hbond.distance_ha
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _cell.reciprocal_vector_c
Found explicit loop category alias: c for cell
Target id: _space_group_symop.r
Target id: _refln.b_calc
Target id: _geom_hbond.angle_dha
Found explicit loop category alias: a for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _atom_sites_fract_transform.matrix
Found explicit loop category alias: a for atom_sites_fract_transform
Target id: _atom_site.type_symbol
Target id: atom_type
WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods)
typelist = list()
__pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_1', '_atom_site.restraints', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_23_su', '_atom_site.B_iso_or_equiv', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.label_component_2', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site.label_component_4', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_y', '_atom_site.Cartn_z_su', '_atom_site.type_symbol', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.label', '_atom_site.label_component_5', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.fract_xyz', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11_su', '_atom_site.description', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.occupancy_su', '_atom_site.disorder_assembly', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11', '_atom_site.constraints', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_22_su', '_atom_site.site_symmetry_order', '_atom_site.attached_hydrogens', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.occupancy', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_atom_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile)
if type not in typelist:
typelist = drel_runtime.aug_append(typelist,type)
for type in copy(typelist):
__dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]})
__dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']})
Target id: _space_group_symop.seitz_matrix
Target id: _atom_sites_cartn_transform.mat_23
Target id: _atom_type.radius_contact
Target id: _diffrn_orient_matrix.ubij
Found explicit loop category alias: o for diffrn_orient_matrix
Target id: _diffrn_orient_refln.hkl
Found explicit loop category alias: a for diffrn_orient_refln
Target id: _cell.vector_c
Target id: _cell.convert_uiso_to_uij
Found explicit loop category alias: c for cell
Target id: _geom_hbond.distance_da
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refln.hkl
Found explicit loop category alias: r for refln
Target id: _diffrn_reflns_transf_matrix.tij
Found explicit loop category alias: t for diffrn_reflns_transf_matrix
Target id: _diffrn_reflns.limit_max
Found explicit loop category alias: t for diffrn_reflns
Target id: _atom_sites_cartn_transform.mat_31
Target id: _refln.d_spacing
Target id: _refln.intensity_calc
Target id: _cell.reciprocal_angle_alpha
Found explicit loop category alias: c for cell
Target id: _refln.b_meas
Target id: _cell.vector_b
Target id: geom_contact
WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods)
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr'])
rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for __pi2 in __loop_range2:
if ciffile["_model_site.symop"][__pi2]!='1_555':
continue
radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2])
radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2])
label = ciffile["_model_site.label"][__pi2]
__pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_space_group_symop.id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range3 = range(len(ciffile[__pycitems[0]]))
for ns in __loop_range3:
axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns])
for i in range(drel_runtime.drel_dot(-1,2),2+1,1):
for j in range(drel_runtime.drel_dot(-1,2),2+1,1):
for k in range(drel_runtime.drel_dot(-1,2),2+1,1):
tran = list( StarList([i,j,k]))
bxyz = drel_runtime.drel_add(axyz,tran)
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz)
d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1]))
if d<radb or d>radc:
continue
__dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]})
__dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]})
__dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]})
__dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]})
__dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]})
Target id: _atom_type_scat.cromer_mann_coeffs
Found explicit loop category alias: t for atom_type_scat
Target id: _atom_sites_fract_transform.vector
Found explicit loop category alias: t for atom_sites_fract_transform
Target id: _exptl_crystal.colour
Target id: geom_bond
WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods)
dmin = ciffile['_geom.bond_distance_min']
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for i in __loop_range1:
rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for j in __loop_range2:
if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]:
continue
d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j]))
if d<dmin or d>(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])):
continue
__dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]})
__dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]})
__dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]})
__dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]})
__dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]})
Target id: _atom_type.key
Target id: model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Found category used as item tag: subscribing
Set sub_subject to atom_type
WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods)
atomlist = list()
__pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_1', '_atom_site.restraints', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_23_su', '_atom_site.B_iso_or_equiv', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.label_component_2', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site.label_component_4', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_y', '_atom_site.Cartn_z_su', '_atom_site.type_symbol', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.label', '_atom_site.label_component_5', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.fract_xyz', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11_su', '_atom_site.description', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.occupancy_su', '_atom_site.disorder_assembly', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11', '_atom_site.constraints', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_22_su', '_atom_site.site_symmetry_order', '_atom_site.attached_hydrogens', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.occupancy', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_atom_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
axyz = ciffile["_atom_site.fract_xyz"][__pi1]
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz)
radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond')
radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact')
ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"])
atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0]))
molelist = list()
dmin = ciffile['_geom.bond_distance_min']
m = 0
n = 0
for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist):
if m1!=0:
continue
m = drel_runtime.aug_add(m,1)
n = drel_runtime.aug_add(n,1)
molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m]))
atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m]))
while True:
connect = "no"
for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist):
if m2!=m:
continue
for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist):
dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_space_group_symop.id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for ns in __loop_range2:
axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns])
bxyz,tran = Closest( axyz,a2,ciffile)
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz)
d = numpy.linalg.norm( numpy.subtract(cxyz,c2))
if d>dmin and d<dmax:
ls = list( [ls3[0],Symop( drel_runtime.drel_add(ns,1),tran,ciffile)])
if ls not in drel_runtime.drel_strip( molelist,0):
n = drel_runtime.aug_add(n,1)
molelist = drel_runtime.aug_append(molelist,StarList([ls,bxyz,cxyz,rb3,rc3,n,m]))
atomlist = drel_runtime.aug_remove(atomlist,StarList([ls3,a3,c3,rb3,rc3,m]))
connect = "yes"
if connect=="no":
break
for ls,ax,cx,rb,rc,n,m in copy(molelist):
__dreltarget.update({'_model_site.label':__dreltarget.get('_model_site.label',[])+[ls[0]]})
__dreltarget.update({'_model_site.symop':__dreltarget.get('_model_site.symop',[])+[ls[1]]})
__dreltarget.update({'_model_site.fract_xyz':__dreltarget.get('_model_site.fract_xyz',[])+[ax]})
__dreltarget.update({'_model_site.Cartn_xyz':__dreltarget.get('_model_site.Cartn_xyz',[])+[cx]})
__dreltarget.update({'_model_site.radius_bond':__dreltarget.get('_model_site.radius_bond',[])+[rb]})
__dreltarget.update({'_model_site.radius_contact':__dreltarget.get('_model_site.radius_contact',[])+[rc]})
__dreltarget.update({'_model_site.index':__dreltarget.get('_model_site.index',[])+[n]})
__dreltarget.update({'_model_site.mole_index':__dreltarget.get('_model_site.mole_index',[])+[m]})
Target id: _atom_type.number_in_cell
Found explicit loop category alias: t for atom_type
Target id: _cell.reciprocal_length_a
Target id: _atom_type_scat.hi_ang_fox_coeffs
Found explicit loop category alias: t for atom_type_scat
Target id: _cell.reciprocal_angle_gamma
Found explicit loop category alias: c for cell
Target id: _atom_sites_cartn_transform.mat_12
Target id: _atom_sites_cartn_transform.matrix
Target id: _atom_sites_cartn_transform.mat_11
Target id: _refine_ls.r_factor_all
Target id: _atom_site_aniso.matrix_b
Found explicit loop category alias: a for atom_site_aniso
Target id: _space_group.crystal_system
Target id: _atom_type_scat.dispersion_real
Found explicit loop category alias: q for atom_type_scat
Target id: _geom_hbond.distance_dh
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _model_site.adp_matrix_beta
Found explicit loop category alias: m for model_site
Set sub_subject to atom_site
Set sub_subject to space_group_symop
Target id: _refine_ls.f_calc_precision
Target id: _model_site.type_symbol
Target id: _cell.reciprocal_vector_b
Found explicit loop category alias: c for cell
Target id: _refln.f_calc
Target id: _cell.reciprocal_vector_a
Found explicit loop category alias: c for cell
Target id: _atom_site_aniso.type_symbol
Target id: _diffrn_reflns.limit_min
Found explicit loop category alias: t for diffrn_reflns
Target id: _geom_angle.value
Found explicit loop category alias: a for geom_angle
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _model_site.cartn_xyz
Found explicit loop category alias: m for model_site
Target id: _atom_sites_cartn_transform.mat_21
Target id: _space_group_symop.t
Target id: _reflns.limit_min
Found explicit loop category alias: t for reflns
Target id: _cell.reciprocal_angle_beta
Found explicit loop category alias: c for cell
Target id: _refln.f_meas_su
Target id: _model_site.adp_eigen_system
Target id: _model_site.radius_bond
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Target id: _atom_site.fract_xyz
Found explicit loop category alias: a for atom_site
Target id: _refln.f_squared_calc
Target id: _cell_measurement_refln.hkl
Found explicit loop category alias: c for cell_measurement_refln
Target id: _atom_sites_cartn_transform.mat_13
Target id: _refine_diff.density_rms
Target id: _refln.f_meas
Target id: _atom_sites_cartn_transform.mat_32
Target id: _exptl_crystal_face.hkl
Found explicit loop category alias: f for exptl_crystal_face
Target id: _cell.reciprocal_metric_tensor
Found explicit loop category alias: c for cell
Target id: _atom_site_aniso.matrix_u
Found explicit loop category alias: a for atom_site_aniso
Target id: _space_group.multiplicity
Target id: _cell.atomic_mass
Target id: _refln.f_complex
Found explicit loop category alias: r for refln
Found category used as item tag: subscribing
Set sub_subject to atom_type_scat
Target id: _cell.reciprocal_orthogonal_matrix
Target id: _refln.a_meas
Target id: _refln.a_calc
Target id: _space_group_symop.id
Target id: _reflns_shell.d_res_limits
Found explicit loop category alias: s for reflns_shell
Target id: _atom_sites_cartn_transform.mat_22
Target id: _atom_type_scat.dispersion_imag
Found explicit loop category alias: q for atom_type_scat
Target id: _model_site.radius_contact
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Target id: _cell.reciprocal_length_c
Target id: _exptl_crystal.density_diffrn
Target id: _atom_site.cartn_xyz
Found explicit loop category alias: a for atom_site
Target id: _geom_contact.distance
Found explicit loop category alias: c for geom_contact
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refine_diff.density_min
Target id: _refln.form_factor_table
Found explicit loop category alias: r for refln
Target id: _refln.f_squared_meas
Target id: _atom_sites_cartn_transform.mat_33
Target id: _cell.convert_uij_to_betaij
Found explicit loop category alias: c for cell
Target id: _diffrn_refln.hkl
Found explicit loop category alias: a for diffrn_refln
Target id: geom_angle
WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods)
dmin = ciffile['_geom.bond_distance_min']
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for i in __loop_range1:
rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for j in __loop_range2:
if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]:
continue
v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i])
d1 = numpy.linalg.norm( v1)
if d1<dmin or d1>(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])):
continue
rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range3 = range(len(ciffile[__pycitems[0]]))
__loop_range3 = [a for a in __loop_range3 if a > j]
for k in __loop_range3:
if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]:
continue
v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i])
d2 = numpy.linalg.norm( v2)
if d2<dmin or d2>(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])):
continue
angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2)))))
__dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]})
__dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]})
__dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]})
__dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]})
__dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]})
__dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]})
__dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]})
__dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]})
Target id: _refln.sin_theta_over_lambda
Found explicit loop category alias: r for refln
Target id: _atom_type_scat.dispersion
Found explicit loop category alias: s for atom_type_scat
Target id: _cell.metric_tensor
Found explicit loop category alias: c for cell
Target id: _atom_sites_cartn_transform.vector
Target id: _model_site.fract_xyz
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refln.f_squared_meas_su
Target id: _reflns.limit_max
Found explicit loop category alias: t for reflns
Target id: _geom_bond.distance
Found explicit loop category alias: b for geom_bond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _atom_site.site_symmetry_multiplicity
Found explicit loop category alias: a for atom_site
Target id: _refine_diff.density_max
Target id: _exptl_crystal.f_000
Target id: _space_group_symop.rt
Target id: _refln.phase_calc
Target id: _diffrn_standard_refln.hkl
Found explicit loop category alias: d for diffrn_standard_refln
Target id: _atom_site.tensor_beta
Found explicit loop category alias: a for atom_site
Target id: _cell.volume
Found explicit loop category alias: c for cell
Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"]
Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }']
Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"]
Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }']
Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"]
Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }']
Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"]
WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods)
def AtomType (s,ciffile):
m = len( s)
n = 1
if m>1 and s[1] not in '0123456789':
n = 2
if m>2 and s[2] in '+-':
n = 3
if m>3 and s[3] in '+-':
n = 4
AtomType = s[0:n]
return AtomType
WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods)
def Closest (v,w,ciffile):
d = numpy.subtract(v,w)
t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d))
Closest = list( [drel_runtime.drel_add(v,t),t])
return Closest
WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods)
def Symop (n,t,ciffile):
d = drel_runtime.drel_add(t,5)
Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2]))
return Symop
Set sub_subject to space_group_symop
WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods)
def SymEquiv (c,x,ciffile):
s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop')
SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile))
return SymEquiv
WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods)
def SymKey (s,ciffile):
if s=='.':
n = 1
else:
n = int( s[0])
SymKey = n
return SymKey
WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods)
def SeitzFromJones (j,ciffile):
joneschrs = "123456xyz/,+- "
s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64')
axis = 0
sign = 1
inum = 0
for i in range(0,numpy.subtract(len( j),1)+1,1):
c = j[i]
if c not in joneschrs:
print( 'illegal char in symmetry xyz')
if c==' ':
continue
if c==',':
axis = drel_runtime.aug_add(axis,1)
inum = 0
sign = 1
elif c=='+':
sign = drel_runtime.drel_dot(+1,1)
elif c=='-':
sign = drel_runtime.drel_dot(-1,1)
elif c=='x':
s[axis,0] = sign
elif c=='y':
s[axis,1] = sign
elif c=='z':
s[axis,2] = sign
else:
if inum==0:
m = int( c)
if inum==1 and c!='/':
print( 'illegal num in symmetry xyz')
if inum==2:
n = int( c)
if n==5:
print( 'illegal translation in symmetry xyz')
s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1]
sign = 1
inum = drel_runtime.aug_add(inum,1)
SeitzFromJones = s
return SeitzFromJones
WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods)
def SymLat (s,ciffile):
if s[0]==' ':
v = StarList([5,5,5])
else:
v = StarList([int( s[2]),int( s[3]),int( s[4])])
SymLat = numpy.subtract(v,5)
return SymLat
_refln.F_calc: is_value False provide_value False value ['23.993', '32.058', '6.604']
All recursive calls will set allow_defaults to False
Recursion watch: call stack: ['_refln.F_calc']
Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])]
Executing function for _refln.f_calc:
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex']
Aliases for _refln.f_complex: []
Executing function for _refln.f_complex:
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.hkl']
Aliases for _refln.hkl: [('_refln.hkl', ['_refln.hkl'])]
Executing function for _refln.hkl:
_refln.index_h: is_value False provide_value True value ['0', '0', '1']
_refln.index_k: is_value False provide_value True value ['0', '1', '1']
_refln.index_l: is_value False provide_value True value ['3', '1', '1']
Function passed variables 0 0 3
Function passed variables 0 1 1
Function passed variables 1 1 1
Adding _refln.hkl, found pre-existing names: ['_refln.index_l', '_refln.f_meas', '_refln.index_h', '_refln.index_k']
_refln.index_l: is_value False provide_value False value ['3', '1', '1']
_refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]]
Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl']}
Set _refln.hkl to derived value [[0, 0, 3], [0, 1, 1], [1, 1, 1]]
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table']
Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])]
Executing function for _refln.form_factor_table:
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda']
Aliases for _refln.sin_theta_over_lambda: [('_refln.sin_theta_over_lambda', ['_refln.sin_theta_over_lambda', '_refln_sint/lambda', '_refln_sin_theta_over_lambda', '_refln.sint_over_lambda'])]
Executing function for _refln.sin_theta_over_lambda:
_refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]]
Function passed variables array([0, 0, 3])
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor']
Aliases for _cell.reciprocal_metric_tensor: []
Executing function for _cell.reciprocal_metric_tensor:
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a']
Aliases for _cell.reciprocal_vector_a: []
Executing function for _cell.reciprocal_vector_a:
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_b']
Aliases for _cell.vector_b: []
Executing function for _cell.vector_b:
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_b', '_cell.orthogonal_matrix']
Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])]
Executing function for _cell.orthogonal_matrix:
_cell.length_a: is_value False provide_value True value '11.520(12)'
_cell.angle_beta: is_value False provide_value True value '90.8331(5)'
Multiply 11.52 and 0.9998942911478927
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_b', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma']
Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])]
Executing function for _cell.reciprocal_angle_gamma:
_cell.angle_alpha: is_value False provide_value True value '90.00000'
_cell.angle_beta: is_value False provide_value True value '90.8331(5)'
Multiply 6.123233995736766e-17 and -0.014539825647274367
_cell.angle_gamma: is_value False provide_value True value '90.00000'
_cell.angle_alpha: is_value False provide_value True value '90.00000'
_cell.angle_beta: is_value False provide_value True value '90.8331(5)'
Multiply 1.0 and 0.9998942911478927
Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001
Multiply 11.518782234023725 and 1.0
_cell.length_a: is_value False provide_value True value '11.520(12)'
Multiply -1 and 11.52
_cell.angle_beta: is_value False provide_value True value '90.8331(5)'
Multiply -11.52 and 0.9998942911478927
_cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001
Multiply -11.518782234023725 and -1.6081226496766364e-16
_cell.length_b: is_value False provide_value True value '11.210(11)'
_cell.angle_alpha: is_value False provide_value True value '90.00000'
Multiply 11.21 and 1.0
_cell.length_a: is_value False provide_value True value '11.520(12)'
_cell.angle_beta: is_value False provide_value True value '90.8331(5)'
Multiply 11.52 and -0.014539825647274367
_cell.length_b: is_value False provide_value True value '11.210(11)'
_cell.angle_alpha: is_value False provide_value True value '90.00000'
Multiply 11.21 and 6.123233995736766e-17
_cell.length_c: is_value False provide_value True value '4.920(5)'
Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[0., 1., 0.]])
Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16])
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_c']
Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])]
Executing function for _cell.vector_c:
_cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]])
Set _cell.vector_c to derived value array([0. , 0. , 4.92])
_cell.volume: is_value False provide_value True value '635.3'
Set _cell.reciprocal_vector_a to derived value array([0.08681442, 0. , 0. ])
_cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0]
Multiply array([0.08681442, 0. , 0. ]) and array([0.08681442, 0. , 0. ])
_cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0]
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_b']
Aliases for _cell.reciprocal_vector_b: []
Executing function for _cell.reciprocal_vector_b:
_cell.vector_c: is_value False provide_value True value [0.0, 0.0, 4.92]
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_b', '_cell.vector_a']
Aliases for _cell.vector_a: []
Executing function for _cell.vector_a:
_cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]
Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00],
[ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00],
[-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[1., 0., 0.]])
Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01])
_cell.volume: is_value False provide_value True value '635.3'
Set _cell.reciprocal_vector_b to derived value array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00])
Multiply array([0.08681442, 0. , 0. ]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00])
_cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0]
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_c']
Aliases for _cell.reciprocal_vector_c: []
Executing function for _cell.reciprocal_vector_c:
_cell.vector_a: is_value False provide_value True value [11.518782234023725, 1.8523614607226397e-15, -0.1674987914566007]
_cell.vector_b: is_value False provide_value True value [0.0, 11.21, 6.864145309220915e-16]
_cell.volume: is_value False provide_value True value '635.3'
Set _cell.reciprocal_vector_c to derived value array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01])
Multiply array([0.08681442, 0. , 0. ]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01])
_cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0]
_cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0]
Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([0.08681442, 0. , 0. ])
_cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0]
_cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0]
Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00])
_cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0]
_cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923]
Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01])
_cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923]
_cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0]
Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([0.08681442, 0. , 0. ])
_cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923]
_cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0]
Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00])
_cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923]
_cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923]
Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01])
Set _cell.reciprocal_metric_tensor to derived value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]]
Multiply array([0, 0, 3]) and [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]]
Multiply array([ 7.69753283e-04, -3.45783976e-18, 1.23959475e-01]) and array([0, 0, 3])
Function passed variables array([0, 1, 1])
_cell.reciprocal_metric_tensor: is_value False provide_value True value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]]
Multiply array([0, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04],
[-1.24538561e-18, 7.95766460e-03, -1.15261325e-18],
[ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]])
Multiply array([0.00025658, 0.00795766, 0.04131982]) and array([0, 1, 1])
Function passed variables array([1, 1, 1])
_cell.reciprocal_metric_tensor: is_value False provide_value True value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]]
Multiply array([1, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04],
[-1.24538561e-18, 7.95766460e-03, -1.15261325e-18],
[ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]])
Multiply array([0.00779333, 0.00795766, 0.04157641]) and array([1, 1, 1])
Adding _refln.sin_theta_over_lambda, found pre-existing names: ['_refln.hkl', '_refln.index_l', '_refln.f_meas', '_refln.index_h', '_refln.index_k']
_refln.hkl: is_value False provide_value False value [[0, 0, 3], [0, 1, 1], [1, 1, 1]]
_refln.sin_theta_over_lambda: is_value True provide_value True value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973]
Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']}
Set _refln.sin_theta_over_lambda to derived value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973]
Function passed variables 0.3049091767668818
names in cat = {'_atom_type.key', '_atom_type.oxidation_number', '_atom_type_scat.dispersion', '_atom_type_scat.dispersion_real_mo', '_atom_type.electron_count', '_atom_type.analytical_mass_percent', '_atom_type_scat.length_neutron', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type.display_colour', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.number_in_cell', '_atom_type_scat.dispersion_source', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.versus_stol_list', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type.radius_bond', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.symbol', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.dispersion_real', '_atom_type.radius_contact', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.Cromer_Mann_c', '_atom_type.description'}
names in cat -> ['_atom_type.oxidation_number', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type.number_in_cell', '_atom_type.atomic_mass', '_atom_type.symbol', '_atom_type_scat.dispersion_real']
_atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0']
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe']
Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])]
Warning: no way of deriving item _diffrn_radiation.probe, allow_defaults is False
Derivation of _diffrn_radiation.probe failed, None returned
Warning: no way of deriving item _refln.form_factor_table, allow_defaults is False
Derivation of _refln.form_factor_table failed, None returned
Warning: no way of deriving item _refln.f_complex, allow_defaults is False
Derivation of _refln.f_complex failed, None returned
Warning: no way of deriving item _refln.f_calc, allow_defaults is False
All recursive calls will set allow_defaults to True
Recursion watch: call stack: ['_refln.F_calc']
Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])]
Executing function for _refln.f_calc:
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex']
Aliases for _refln.f_complex: []
Executing function for _refln.f_complex:
_refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]]
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table']
Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])]
Executing function for _refln.form_factor_table:
_refln.sin_theta_over_lambda: is_value True provide_value True value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973]
Function passed variables 0.3049091767668818
names in cat = {'_atom_type.key', '_atom_type.oxidation_number', '_atom_type_scat.dispersion', '_atom_type_scat.dispersion_real_mo', '_atom_type.electron_count', '_atom_type.analytical_mass_percent', '_atom_type_scat.length_neutron', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type.display_colour', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.number_in_cell', '_atom_type_scat.dispersion_source', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.versus_stol_list', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type.radius_bond', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.symbol', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.dispersion_real', '_atom_type.radius_contact', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.Cromer_Mann_c', '_atom_type.description'}
names in cat -> ['_atom_type.oxidation_number', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type.number_in_cell', '_atom_type.atomic_mass', '_atom_type.symbol', '_atom_type_scat.dispersion_real']
_atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0']
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe']
Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])]
Set _diffrn_radiation.probe to derived value 'x-ray'
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs']
Aliases for _atom_type_scat.cromer_mann_coeffs: []
Executing function for _atom_type_scat.cromer_mann_coeffs:
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_c']
Aliases for _atom_type_scat.cromer_mann_c: []
_atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H']
Indexed on _atom_type.symbol to get [0.2508, 0.2156, 0.003038] for ['o', 'c', 'h']
Adding _atom_type_scat.cromer_mann_c, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source']
_atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H']
_atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038]
Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']}
Set _atom_type_scat.cromer_mann_c to derived value [0.2508, 0.2156, 0.003038]
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a1']
Aliases for _atom_type_scat.cromer_mann_a1: []
_atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H']
Indexed on _atom_type.symbol to get [3.0485, 2.31, 0.493002] for ['o', 'c', 'h']
Adding _atom_type_scat.cromer_mann_a1, found pre-existing names: ['_atom_type_scat.cromer_mann_c', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source']
_atom_type_scat.cromer_mann_c: is_value True provide_value False value [0.2508, 0.2156, 0.003038]
Turning [0.2508, 0.2156, 0.003038] into string
_atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002]
Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']}
Set _atom_type_scat.cromer_mann_a1 to derived value [3.0485, 2.31, 0.493002]
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b1']
Aliases for _atom_type_scat.cromer_mann_b1: []
_atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H']
Indexed on _atom_type.symbol to get [13.2771, 20.8439, 10.5109] for ['o', 'c', 'h']
Adding _atom_type_scat.cromer_mann_b1, found pre-existing names: ['_atom_type_scat.cromer_mann_c', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source']
_atom_type_scat.cromer_mann_c: is_value True provide_value False value [0.2508, 0.2156, 0.003038]
Turning [0.2508, 0.2156, 0.003038] into string
_atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109]
Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']}
Set _atom_type_scat.cromer_mann_b1 to derived value [13.2771, 20.8439, 10.5109]
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a2']
Aliases for _atom_type_scat.cromer_mann_a2: []
_atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H']
Indexed on _atom_type.symbol to get [2.2868, 1.02, 0.322912] for ['o', 'c', 'h']
Adding _atom_type_scat.cromer_mann_a2, found pre-existing names: ['_atom_type_scat.cromer_mann_c', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.source']
_atom_type_scat.cromer_mann_c: is_value True provide_value False value [0.2508, 0.2156, 0.003038]
Turning [0.2508, 0.2156, 0.003038] into string
_atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912]
Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']}
Set _atom_type_scat.cromer_mann_a2 to derived value [2.2868, 1.02, 0.322912]
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b2']
Aliases for _atom_type_scat.cromer_mann_b2: []
_atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H']
Indexed on _atom_type.symbol to get [5.7011, 10.2075, 26.1257] for ['o', 'c', 'h']
Adding _atom_type_scat.cromer_mann_b2, found pre-existing names: ['_atom_type_scat.cromer_mann_c', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.source']
_atom_type_scat.cromer_mann_c: is_value True provide_value False value [0.2508, 0.2156, 0.003038]
Turning [0.2508, 0.2156, 0.003038] into string
_atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257]
Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']}
Set _atom_type_scat.cromer_mann_b2 to derived value [5.7011, 10.2075, 26.1257]
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a3']
Aliases for _atom_type_scat.cromer_mann_a3: []
_atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H']
Indexed on _atom_type.symbol to get [1.5463, 1.5886, 0.140191] for ['o', 'c', 'h']
Adding _atom_type_scat.cromer_mann_a3, found pre-existing names: ['_atom_type_scat.cromer_mann_c', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.source']
_atom_type_scat.cromer_mann_c: is_value True provide_value False value [0.2508, 0.2156, 0.003038]
Turning [0.2508, 0.2156, 0.003038] into string
_atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191]
Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']}
Set _atom_type_scat.cromer_mann_a3 to derived value [1.5463, 1.5886, 0.140191]
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b3']
Aliases for _atom_type_scat.cromer_mann_b3: []
_atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H']
Indexed on _atom_type.symbol to get [0.3239, 0.5687, 3.14236] for ['o', 'c', 'h']
Adding _atom_type_scat.cromer_mann_b3, found pre-existing names: ['_atom_type_scat.cromer_mann_c', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.source']
_atom_type_scat.cromer_mann_c: is_value True provide_value False value [0.2508, 0.2156, 0.003038]
Turning [0.2508, 0.2156, 0.003038] into string
_atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236]
Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']}
Set _atom_type_scat.cromer_mann_b3 to derived value [0.3239, 0.5687, 3.14236]
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a4']
Aliases for _atom_type_scat.cromer_mann_a4: []
_atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H']
Indexed on _atom_type.symbol to get [0.867, 0.865, 0.04081] for ['o', 'c', 'h']
Adding _atom_type_scat.cromer_mann_a4, found pre-existing names: ['_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.source']
_atom_type_scat.cromer_mann_b3: is_value True provide_value False value [0.3239, 0.5687, 3.14236]
Turning [0.3239, 0.5687, 3.14236] into string
_atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081]
Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']}
Set _atom_type_scat.cromer_mann_a4 to derived value [0.867, 0.865, 0.04081]
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b4']
Aliases for _atom_type_scat.cromer_mann_b4: []
_atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H']
Indexed on _atom_type.symbol to get [32.9089, 51.6512, 57.7997] for ['o', 'c', 'h']
Adding _atom_type_scat.cromer_mann_b4, found pre-existing names: ['_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.source']
_atom_type_scat.cromer_mann_a4: is_value True provide_value False value [0.867, 0.865, 0.04081]
Turning [0.867, 0.865, 0.04081] into string
_atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997]
Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']}
Set _atom_type_scat.cromer_mann_b4 to derived value [32.9089, 51.6512, 57.7997]
Function passed variables 0.2508 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.9089
Function passed variables 0.2156 2.31 20.8439 1.02 10.2075 1.5886 0.5687 0.865 51.6512
Function passed variables 0.003038 0.493002 10.5109 0.322912 26.1257 0.140191 3.14236 0.04081 57.7997
Adding _atom_type_scat.cromer_mann_coeffs, found pre-existing names: ['_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.source']
_atom_type_scat.cromer_mann_a4: is_value True provide_value False value [0.867, 0.865, 0.04081]
Turning [0.867, 0.865, 0.04081] into string
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']}
Set _atom_type_scat.cromer_mann_coeffs to derived value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
Multiply -1 and 13.2771
Multiply -13.2771 and 0.3049091767668818
Multiply -4.048309630851566 and 0.3049091767668818
Multiply 3.0485 and 0.2910189898159272
Multiply -1 and 5.7011
Multiply -5.7011 and 0.3049091767668818
Multiply -1.7383177076656697 and 0.3049091767668818
Multiply 2.2868 and 0.5885878879015392
Multiply -1 and 0.3239
Multiply -0.3239 and 0.3049091767668818
Multiply -0.09876008235479301 and 0.3049091767668818
Multiply 1.5463 and 0.9703360197013864
Multiply -1 and 32.9089
Multiply -32.9089 and 0.3049091767668818
Multiply -10.034225607303636 and 0.3049091767668818
Multiply 0.867 and 0.04690985632547547
_atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H']
_diffrn_radiation.probe: is_value False provide_value True value 'x-ray'
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
Multiply -1 and 20.8439
Multiply -20.8439 and 0.3049091767668818
Multiply -6.355496389611208 and 0.3049091767668818
Multiply 2.31 and 0.14401336487207397
Multiply -1 and 10.2075
Multiply -10.2075 and 0.3049091767668818
Multiply -3.1123604218479457 and 0.3049091767668818
Multiply 1.02 and 0.3871328922666994
Multiply -1 and 0.5687
Multiply -0.5687 and 0.3049091767668818
Multiply -0.17340184882732568 and 0.3049091767668818
Multiply 1.5886 and 0.9485015883890924
Multiply -1 and 51.6512
Multiply -51.6512 and 0.3049091767668818
Multiply -15.748924871021565 and 0.3049091767668818
Multiply 0.865 and 0.008213372031351644
_atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H']
_diffrn_radiation.probe: is_value False provide_value True value 'x-ray'
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
Multiply -1 and 10.5109
Multiply -10.5109 and 0.3049091767668818
Multiply -3.204869866079018 and 0.3049091767668818
Multiply 0.493002 and 0.3763656132000126
Multiply -1 and 26.1257
Multiply -26.1257 and 0.3049091767668818
Multiply -7.965965679458523 and 0.3049091767668818
Multiply 0.322912 and 0.08813407561264751
Multiply -1 and 3.14236
Multiply -3.14236 and 0.3049091767668818
Multiply -0.9581344007051786 and 0.3049091767668818
Multiply 0.140191 and 0.746661030437359
Multiply -1 and 57.7997
Multiply -57.7997 and 0.3049091767668818
Multiply -17.62365894437274 and 0.3049091767668818
Multiply 0.04081 and 0.004637335421289799
_atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H']
Function passed variables 0.11099266814183356
names in cat = {'_atom_type.key', '_atom_type.oxidation_number', '_atom_type_scat.dispersion', '_atom_type_scat.dispersion_real_mo', '_atom_type.electron_count', '_atom_type.analytical_mass_percent', '_atom_type_scat.length_neutron', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type.display_colour', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.number_in_cell', '_atom_type_scat.dispersion_source', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.versus_stol_list', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type.radius_bond', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.symbol', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.dispersion_real', '_atom_type.radius_contact', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.Cromer_Mann_c', '_atom_type.description'}
names in cat -> ['_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.dispersion_real', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.Cromer_Mann_c']
_atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0']
_diffrn_radiation.probe: is_value False provide_value True value 'x-ray'
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
Multiply -1 and 13.2771
Multiply -13.2771 and 0.11099266814183356
Multiply -1.4736607541859386 and 0.11099266814183356
Multiply 3.0485 and 0.8491108472655889
Multiply -1 and 5.7011
Multiply -5.7011 and 0.11099266814183356
Multiply -0.6327803003434074 and 0.11099266814183356
Multiply 2.2868 and 0.9321756896230838
Multiply -1 and 0.3239
Multiply -0.3239 and 0.11099266814183356
Multiply -0.035950525211139894 and 0.11099266814183356
Multiply 1.5463 and 0.9960177057338953
Multiply -1 and 32.9089
Multiply -32.9089 and 0.11099266814183356
Multiply -3.652646616612787 and 0.11099266814183356
Multiply 0.867 and 0.6666987436723895
_atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H']
_diffrn_radiation.probe: is_value False provide_value True value 'x-ray'
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
Multiply -1 and 20.8439
Multiply -20.8439 and 0.11099266814183356
Multiply -2.3135200754815646 and 0.11099266814183356
Multiply 2.31 and 0.7735354603668174
Multiply -1 and 10.2075
Multiply -10.2075 and 0.11099266814183356
Multiply -1.132957660057766 and 0.11099266814183356
Multiply 1.02 and 0.8818352837078964
Multiply -1 and 0.5687
Multiply -0.5687 and 0.11099266814183356
Multiply -0.06312153037226075 and 0.11099266814183356
Multiply 1.5886 and 0.9930184579202513
Multiply -1 and 51.6512
Multiply -51.6512 and 0.11099266814183356
Multiply -5.732904500727474 and 0.11099266814183356
Multiply 0.865 and 0.5292415332474728
_atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H']
_diffrn_radiation.probe: is_value False provide_value True value 'x-ray'
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
Multiply -1 and 10.5109
Multiply -10.5109 and 0.11099266814183356
Multiply -1.1666328355719984 and 0.11099266814183356
Multiply 0.493002 and 0.8785454022227172
Multiply -1 and 26.1257
Multiply -26.1257 and 0.11099266814183356
Multiply -2.899761150073101 and 0.11099266814183356
Multiply 0.322912 and 0.7248052890535748
Multiply -1 and 3.14236
Multiply -3.14236 and 0.11099266814183356
Multiply -0.3487789206621721 and 0.11099266814183356
Multiply 0.140191 and 0.9620278265607721
Multiply -1 and 57.7997
Multiply -57.7997 and 0.11099266814183356
Multiply -6.415342920797538 and 0.11099266814183356
Multiply 0.04081 and 0.49063440175116685
_atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H']
Function passed variables 0.11971570659257973
names in cat = {'_atom_type.key', '_atom_type.oxidation_number', '_atom_type_scat.dispersion', '_atom_type_scat.dispersion_real_mo', '_atom_type.electron_count', '_atom_type.analytical_mass_percent', '_atom_type_scat.length_neutron', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type.display_colour', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.number_in_cell', '_atom_type_scat.dispersion_source', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.versus_stol_list', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type.radius_bond', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.symbol', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.dispersion_real', '_atom_type.radius_contact', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.Cromer_Mann_c', '_atom_type.description'}
names in cat -> ['_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.dispersion_real', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.Cromer_Mann_c']
_atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0']
_diffrn_radiation.probe: is_value False provide_value True value 'x-ray'
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
Multiply -1 and 13.2771
Multiply -13.2771 and 0.11971570659257973
Multiply -1.5894774080003404 and 0.11971570659257973
Multiply 3.0485 and 0.8267231443789187
Multiply -1 and 5.7011
Multiply -5.7011 and 0.11971570659257973
Multiply -0.6825112148549564 and 0.11971570659257973
Multiply 2.2868 and 0.9215416430914565
Multiply -1 and 0.3239
Multiply -0.3239 and 0.11971570659257973
Multiply -0.038775917365336574 and 0.11971570659257973
Multiply 1.5463 and 0.9953686714839597
Multiply -1 and 32.9089
Multiply -32.9089 and 0.11971570659257973
Multiply -3.9397122166845473 and 0.11971570659257973
Multiply 0.867 and 0.6239747152965283
_atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H']
_diffrn_radiation.probe: is_value False provide_value True value 'x-ray'
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
Multiply -1 and 20.8439
Multiply -20.8439 and 0.11971570659257973
Multiply -2.495342216645073 and 0.11971570659257973
Multiply 2.31 and 0.7417584286682923
Multiply -1 and 10.2075
Multiply -10.2075 and 0.11971570659257973
Multiply -1.2219980750437576 and 0.11971570659257973
Multiply 1.02 and 0.8639050923674326
Multiply -1 and 0.5687
Multiply -0.5687 and 0.11971570659257973
Multiply -0.06808232233920009 and 0.11971570659257973
Multiply 1.5886 and 0.9918826021322389
Multiply -1 and 51.6512
Multiply -51.6512 and 0.11971570659257973
Multiply -6.183459904354654 and 0.11971570659257973
Multiply 0.865 and 0.4769911834315143
_atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H']
_diffrn_radiation.probe: is_value False provide_value True value 'x-ray'
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
Multiply -1 and 10.5109
Multiply -10.5109 and 0.11971570659257973
Multiply -1.258319820423946 and 0.11971570659257973
Multiply 0.493002 and 0.8601567435315477
Multiply -1 and 26.1257
Multiply -26.1257 and 0.11971570659257973
Multiply -3.12765663572576 and 0.11971570659257973
Multiply 0.322912 and 0.6876814038335245
Multiply -1 and 3.14236
Multiply -3.14236 and 0.11971570659257973
Multiply -0.3761898477682588 and 0.11971570659257973
Multiply 0.140191 and 0.9559632257698577
Multiply -1 and 57.7997
Multiply -57.7997 and 0.11971570659257973
Multiply -6.919531926339131 and 0.11971570659257973
Multiply 0.04081 and 0.43675772011205416
_atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H']
Adding _refln.form_factor_table, found pre-existing names: ['_refln.hkl', '_refln.index_l', '_refln.f_meas', '_refln.sin_theta_over_lambda', '_refln.index_h', '_refln.index_k']
_refln.hkl: is_value False provide_value False value [[0, 0, 3], [0, 1, 1], [1, 1, 1]]
_refln.form_factor_table: is_value False provide_value True value [['o', 'c', 'h'], ['o', 'c', 'h'], ['o', 'c', 'h']]
Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']}
Set _refln.form_factor_table to derived value [{'o': 4.025055605205535, 'c': 2.4570406130885556, 'h': 0.3219109568396505}, {'o': 7.089183774059499, 'c': 4.937241951340578, 'h': 0.8251013988543182}, {'o': 6.958571589938414, 'c': 4.798547239854071, 'h': 0.8009990954909061}]
Function passed variables array([0, 0, 3]) {'o': 4.025055605205535, 'c': 2.4570406130885556, 'h': 0.3219109568396505}
names in cat = {'_atom_site.fract_y', '_atom_site.label', '_atom_site.label_component_5', '_atom_site_aniso.B_13', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_1', '_atom_site.restraints', '_atom_site_aniso.B_11_su', '_atom_site.fract_xyz', '_atom_site_aniso.B_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_23_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_11_su', '_atom_site.description', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.label_component_2', '_atom_site.occupancy_su', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site.disorder_assembly', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11', '_atom_site.constraints', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_4', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_y', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22_su', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site.attached_hydrogens', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.occupancy', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22'}
names in cat -> ['_atom_site.fract_y', '_atom_site.label', '_atom_site_aniso.U_13', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site.U_iso_or_equiv', '_atom_site.fract_z', '_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.fract_x']
_atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)']
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity']
Aliases for _atom_site.site_symmetry_multiplicity: [('_atom_site.site_symmetry_multiplicity', ['_atom_site.site_symmetry_multiplicity', '_atom_site_site_symmetry_multiplicity', '_atom_site_symmetry_multiplicity', '_atom_site.symmetry_multiplicity'])]
Executing function for _atom_site.site_symmetry_multiplicity:
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz']
Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])]
Executing function for _atom_site.fract_xyz:
_atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)']
_atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)']
_atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)']
Function passed variables 0.5505 0.6374 0.1605
Function passed variables 0.4009 0.5162 0.229
Function passed variables 0.2501 0.5707 0.6014
Function passed variables 0.417 0.693 0.4954
Function passed variables 0.3145 0.6704 0.6425
Function passed variables 0.2789 0.7488 0.8378
Function passed variables 0.3417 0.8529 0.8859
Function passed variables 0.4445 0.8778 0.7425
Function passed variables 0.4797 0.7975 0.5487
Function passed variables 0.4549 0.6092 0.2873
Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.fract_x', '_atom_site.label', '_atom_site.u_iso_or_equiv', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.fract_z']
_atom_site.fract_x: is_value False provide_value False value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)']
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']}
Set _atom_site.fract_xyz to derived value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Function passed variables [0.5505, 0.6374, 0.1605]
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r']
Aliases for _space_group_symop.r: []
Executing function for _space_group_symop.r:
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix']
Aliases for _space_group_symop.seitz_matrix: []
Executing function for _space_group_symop.seitz_matrix:
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Function passed variables '+x,+y,+z'
Multiply 1 and 1
Multiply 1 and 1
Multiply 1 and 1
Function passed variables '1/2-x,1/2+y,-z'
Multiply 1 and 1
Multiply -1 and 1
Multiply 1 and 1
Multiply 1 and 1
Multiply -1 and 1
Function passed variables '-x,-y,-z'
Multiply -1 and 1
Multiply -1 and 1
Multiply -1 and 1
Function passed variables '1/2+x,1/2-y,+z'
Multiply 1 and 1
Multiply 1 and 1
Multiply 1 and 1
Multiply -1 and 1
Multiply 1 and 1
Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz']
_space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]]
Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']}
Set _space_group_symop.seitz_matrix to derived value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]]
Function passed variables [[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]
Function passed variables [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]
Function passed variables [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]
Function passed variables [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]
Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz']
_space_group_symop.seitz_matrix: is_value False provide_value False value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']}
Set _space_group_symop.r to derived value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] and [0.5505, 0.6374, 0.1605]
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.t']
Aliases for _space_group_symop.t: []
Executing function for _space_group_symop.t:
_space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]]
Function passed variables array([[1., 0., 0., 0.],
[0., 1., 0., 0.],
[0., 0., 1., 0.],
[0., 0., 0., 1.]])
Function passed variables array([[-1. , 0. , 0. , 0.5],
[ 0. , 1. , 0. , 0.5],
[ 0. , 0. , -1. , 0. ],
[ 0. , 0. , 0. , 1. ]])
Function passed variables array([[-1., 0., 0., 0.],
[ 0., -1., 0., 0.],
[ 0., 0., -1., 0.],
[ 0., 0., 0., 1.]])
Function passed variables array([[ 1. , 0. , 0. , 0.5],
[ 0. , -1. , 0. , 0.5],
[ 0. , 0. , 1. , 0. ],
[ 0. , 0. , 0. , 1. ]])
Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.r', '_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz']
_space_group_symop.r: is_value False provide_value False value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']}
Set _space_group_symop.t to derived value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and [0.5505, 0.6374, 0.1605]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group.multiplicity']
Aliases for _space_group.multiplicity: []
Executing function for _space_group.multiplicity:
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Set _space_group.multiplicity to derived value 4
Function passed variables [0.4009, 0.5162, 0.229]
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and [0.4009, 0.5162, 0.229]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and [0.4009, 0.5162, 0.229]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group.multiplicity: is_value True provide_value True value 4
Function passed variables [0.2501, 0.5707, 0.6014]
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and [0.2501, 0.5707, 0.6014]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and [0.2501, 0.5707, 0.6014]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group.multiplicity: is_value True provide_value True value 4
Function passed variables [0.417, 0.693, 0.4954]
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and [0.417, 0.693, 0.4954]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and [0.417, 0.693, 0.4954]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and [0.417, 0.693, 0.4954]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and [0.417, 0.693, 0.4954]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group.multiplicity: is_value True provide_value True value 4
Function passed variables [0.3145, 0.6704, 0.6425]
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and [0.3145, 0.6704, 0.6425]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and [0.3145, 0.6704, 0.6425]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group.multiplicity: is_value True provide_value True value 4
Function passed variables [0.2789, 0.7488, 0.8378]
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and [0.2789, 0.7488, 0.8378]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and [0.2789, 0.7488, 0.8378]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group.multiplicity: is_value True provide_value True value 4
Function passed variables [0.3417, 0.8529, 0.8859]
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and [0.3417, 0.8529, 0.8859]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and [0.3417, 0.8529, 0.8859]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group.multiplicity: is_value True provide_value True value 4
Function passed variables [0.4445, 0.8778, 0.7425]
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and [0.4445, 0.8778, 0.7425]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and [0.4445, 0.8778, 0.7425]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group.multiplicity: is_value True provide_value True value 4
Function passed variables [0.4797, 0.7975, 0.5487]
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and [0.4797, 0.7975, 0.5487]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and [0.4797, 0.7975, 0.5487]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group.multiplicity: is_value True provide_value True value 4
Function passed variables [0.4549, 0.6092, 0.2873]
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and [0.4549, 0.6092, 0.2873]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and [0.4549, 0.6092, 0.2873]
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
_space_group.multiplicity: is_value True provide_value True value 4
Adding _atom_site.site_symmetry_multiplicity, found pre-existing names: ['_atom_site.fract_x', '_atom_site.label', '_atom_site.u_iso_or_equiv', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.fract_xyz', '_atom_site.fract_z']
_atom_site.fract_x: is_value False provide_value False value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)']
_atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']}
Set _atom_site.site_symmetry_multiplicity to derived value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
Multiply 4.0 and 1.0
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.type_symbol']
Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])]
Executing function for _atom_site.type_symbol:
_atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
Function passed variables 'o1'
Function passed variables 'o2'
Function passed variables 'o3'
Function passed variables 'c1'
Function passed variables 'c2'
Function passed variables 'c3'
Function passed variables 'c4'
Function passed variables 'c5'
Function passed variables 'c6'
Function passed variables 'c7'
Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.fract_x', '_atom_site.label', '_atom_site.u_iso_or_equiv', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.fract_xyz', '_atom_site.fract_z', '_atom_site.site_symmetry_multiplicity']
_atom_site.fract_x: is_value False provide_value False value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']}
Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038]
_atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002]
_atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109]
_atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912]
_atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257]
_atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191]
_atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236]
_atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081]
_atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997]
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089]]
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion']
Aliases for _atom_type_scat.dispersion: [('_atom_type_scat.dispersion', ['_atom_type_scat.dispersion'])]
Executing function for _atom_type_scat.dispersion:
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
Function passed variables 0.047 0.032
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion', '_reflns.apply_dispersion_to_fcalc']
Aliases for _reflns.apply_dispersion_to_fcalc: []
**Tried pullbacks, obtained for reflns {}
Set _reflns.apply_dispersion_to_fcalc to derived value 'yes'
Function passed variables 0.017 0.009
_reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes'
Function passed variables 0.0 0.0
_reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes'
Adding _atom_type_scat.dispersion, found pre-existing names: ['_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.source']
_atom_type_scat.cromer_mann_a4: is_value True provide_value False value [0.867, 0.865, 0.04081]
Turning [0.867, 0.865, 0.04081] into string
_atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j]
Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']}
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038]
_atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002]
_atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109]
_atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912]
_atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257]
_atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191]
_atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236]
_atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081]
_atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997]
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
_atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j]
Compound keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)]
Multiply 4.0 and (4.072055605205534+0.032j)
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta']
Aliases for _atom_site.tensor_beta: [('_atom_site.tensor_beta', ['_atom_site.tensor_beta'])]
Executing function for _atom_site.tensor_beta:
_atom_site.u_iso_or_equiv: is_value False provide_value True value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)']
_atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani']
Function passed variables 'o1' 'uani' 0.035 None
names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.B_11', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su'}
names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site_aniso.label']
_atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_u']
Aliases for _atom_site_aniso.matrix_u: []
Executing function for _atom_site_aniso.matrix_u:
_atom_site_aniso.u_11: is_value False provide_value True value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)']
_atom_site_aniso.u_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)']
_atom_site_aniso.u_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)']
_atom_site_aniso.u_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)']
_atom_site_aniso.u_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)']
_atom_site_aniso.u_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)']
Function passed variables 0.029 -0.008 0.017 0.033 -0.007 0.043
Function passed variables 0.029 -0.008 0.015 0.031 -0.01 0.04
Function passed variables 0.033 -0.003 0.018 0.033 -0.007 0.064
Function passed variables 0.028 0.0 0.005 0.036 -0.004 0.023
Function passed variables 0.027 0.003 0.003 0.032 -0.007 0.035
Function passed variables 0.044 0.011 0.003 0.041 -0.01 0.035
Function passed variables 0.057 0.014 -0.006 0.034 -0.01 0.045
Function passed variables 0.057 0.011 -0.002 0.042 -0.01 0.035
Function passed variables 0.044 0.003 -0.002 0.026 -0.005 0.044
Function passed variables 0.029 0.005 0.006 0.028 -0.002 0.031
Adding _atom_site_aniso.matrix_u, found pre-existing names: ['_atom_site_aniso.u_23', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_11', '_atom_site_aniso.label', '_atom_site_aniso.u_22']
_atom_site_aniso.u_23: is_value False provide_value False value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)']
_atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]]
Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']}
Set _atom_site_aniso.matrix_u to derived value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]]
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij']
Aliases for _cell.convert_uij_to_betaij: []
Executing function for _cell.convert_uij_to_betaij:
Multiply 1.4142 and 3.141592653589793
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a']
Aliases for _cell.reciprocal_length_a: [('_cell.reciprocal_length_a', ['_cell_reciprocal_length_a', '_cell.reciprocal_length_a'])]
Executing function for _cell.reciprocal_length_a:
_cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0]
Set _cell.reciprocal_length_a to derived value 0.08681441838501497
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b']
Aliases for _cell.reciprocal_length_b: [('_cell.reciprocal_length_b', ['_cell_reciprocal_length_b', '_cell.reciprocal_length_b'])]
Executing function for _cell.reciprocal_length_b:
_cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0]
Set _cell.reciprocal_length_b to derived value 0.08920574309994762
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_c']
Aliases for _cell.reciprocal_length_c: [('_cell.reciprocal_length_c', ['_cell_reciprocal_length_c', '_cell.reciprocal_length_c'])]
Executing function for _cell.reciprocal_length_c:
_cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923]
Set _cell.reciprocal_length_c to derived value 0.20327278451125455
Multiply 4.4428403307066855 and matrix([[0.08681442, 0. , 0. ],
[0. , 0.08920574, 0. ],
[0. , 0. , 0.20327278]])
Set _cell.convert_uij_to_betaij to derived value matrix([[0.3857026 , 0. , 0. ],
[0. , 0.39632687, 0. ],
[0. , 0. , 0.90310853]])
Multiply matrix([[0.3857026 , 0. , 0. ],
[0. , 0.39632687, 0. ],
[0. , 0. , 0.90310853]]) and [[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]]
Multiply matrix([[ 0.01118538, -0.00308562, 0.00655694],
[-0.00317061, 0.01307879, -0.00277429],
[ 0.01535284, -0.00632176, 0.03883367]]) and matrix([[0.3857026 , 0. , 0. ],
[0. , 0.39632687, 0. ],
[0. , 0. , 0.90310853]])
Function passed variables 'o2' 'uiso' 0.033 None
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij']
Aliases for _cell.convert_uiso_to_uij: []
Executing function for _cell.convert_uiso_to_uij:
_cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_beta']
Aliases for _cell.reciprocal_angle_beta: [('_cell.reciprocal_angle_beta', ['_cell_reciprocal_angle_beta', '_cell.reciprocal_angle_beta'])]
Executing function for _cell.reciprocal_angle_beta:
_cell.angle_alpha: is_value False provide_value True value '90.00000'
_cell.angle_gamma: is_value False provide_value True value '90.00000'
Multiply 6.123233995736766e-17 and 6.123233995736766e-17
_cell.angle_beta: is_value False provide_value True value '90.8331(5)'
_cell.angle_alpha: is_value False provide_value True value '90.00000'
_cell.angle_gamma: is_value False provide_value True value '90.00000'
Multiply 1.0 and 1.0
Set _cell.reciprocal_angle_beta to derived value 89.16690000000001
_cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_alpha']
Aliases for _cell.reciprocal_angle_alpha: [('_cell.reciprocal_angle_alpha', ['_cell_reciprocal_angle_alpha', '_cell.reciprocal_angle_alpha'])]
Executing function for _cell.reciprocal_angle_alpha:
_cell.angle_beta: is_value False provide_value True value '90.8331(5)'
_cell.angle_gamma: is_value False provide_value True value '90.00000'
Multiply -0.014539825647274367 and 6.123233995736766e-17
_cell.angle_alpha: is_value False provide_value True value '90.00000'
_cell.angle_beta: is_value False provide_value True value '90.8331(5)'
_cell.angle_gamma: is_value False provide_value True value '90.00000'
Multiply 0.9998942911478927 and 1.0
Set _cell.reciprocal_angle_alpha to derived value 90.00000000000001
_cell.reciprocal_angle_beta: is_value True provide_value True value 89.16690000000001
_cell.reciprocal_angle_alpha: is_value True provide_value True value 90.00000000000001
Set _cell.convert_uiso_to_uij to derived value [[1.0, -1.6081226496766364e-16, 0.014539825647274044], [-1.6081226496766364e-16, 1.0, -1.6081226496766364e-16], [0.014539825647274044, -1.6081226496766364e-16, 1.0]]
Multiply 0.033 and [[1.0, -1.6081226496766364e-16, 0.014539825647274044], [-1.6081226496766364e-16, 1.0, -1.6081226496766364e-16], [0.014539825647274044, -1.6081226496766364e-16, 1.0]]
_cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]]
Multiply array([[0.3857026 , 0. , 0. ],
[0. , 0.39632687, 0. ],
[0. , 0. , 0.90310853]]) and matrix([[ 3.30000000e-02, -5.30680474e-18, 4.79814246e-04],
[-5.30680474e-18, 3.30000000e-02, -5.30680474e-18],
[ 4.79814246e-04, -5.30680474e-18, 3.30000000e-02]])
Multiply matrix([[ 1.27281858e-02, -2.04684838e-18, 1.85065602e-04],
[-2.10322933e-18, 1.30787868e-02, -2.10322933e-18],
[ 4.33324336e-04, -4.79262061e-18, 2.98025813e-02]]) and array([[0.3857026 , 0. , 0. ],
[0. , 0.39632687, 0. ],
[0. , 0. , 0.90310853]])
Function passed variables 'o3' 'uani' 0.043 None
names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.B_11', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su'}
names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U']
_atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]]
_cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]]
Multiply array([[0.3857026 , 0. , 0. ],
[0. , 0.39632687, 0. ],
[0. , 0. , 0.90310853]]) and array([[ 0.033, -0.003, 0.018],
[-0.003, 0.033, -0.007],
[ 0.018, -0.007, 0.064]])
Multiply matrix([[ 0.01272819, -0.00115711, 0.00694265],
[-0.00118898, 0.01307879, -0.00277429],
[ 0.01625595, -0.00632176, 0.05779895]]) and array([[0.3857026 , 0. , 0. ],
[0. , 0.39632687, 0. ],
[0. , 0. , 0.90310853]])
Function passed variables 'c1' 'uani' 0.029 None
names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.B_11', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su'}
names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U']
_atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]]
_cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]]
Multiply array([[0.3857026 , 0. , 0. ],
[0. , 0.39632687, 0. ],
[0. , 0. , 0.90310853]]) and array([[ 0.028, 0. , 0.005],
[ 0. , 0.036, -0.004],
[ 0.005, -0.004, 0.023]])
Multiply matrix([[ 0.01079967, 0. , 0.00192851],
[ 0. , 0.01426777, -0.00158531],
[ 0.00451554, -0.00361243, 0.0207715 ]]) and array([[0.3857026 , 0. , 0. ],
[0. , 0.39632687, 0. ],
[0. , 0. , 0.90310853]])
Function passed variables 'c2' 'uani' 0.031 None
names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.B_11', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su'}
names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U']
_atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]]
_cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]]
Multiply array([[0.3857026 , 0. , 0. ],
[0. , 0.39632687, 0. ],
[0. , 0. , 0.90310853]]) and array([[ 0.027, 0.003, 0.003],
[ 0.003, 0.032, -0.007],
[ 0.003, -0.007, 0.035]])
Multiply matrix([[ 0.01041397, 0.00115711, 0.00115711],
[ 0.00118898, 0.01268246, -0.00277429],
[ 0.00270933, -0.00632176, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ],
[0. , 0.39632687, 0. ],
[0. , 0. , 0.90310853]])
Function passed variables 'c3' 'uani' 0.04 None
names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.B_11', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su'}
names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U']
_atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]]
_cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]]
Multiply array([[0.3857026 , 0. , 0. ],
[0. , 0.39632687, 0. ],
[0. , 0. , 0.90310853]]) and array([[ 0.044, 0.011, 0.003],
[ 0.011, 0.041, -0.01 ],
[ 0.003, -0.01 , 0.035]])
Multiply matrix([[ 0.01697091, 0.00424273, 0.00115711],
[ 0.0043596 , 0.0162494 , -0.00396327],
[ 0.00270933, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ],
[0. , 0.39632687, 0. ],
[0. , 0. , 0.90310853]])
Function passed variables 'c4' 'uani' 0.045 None
names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.B_11', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su'}
names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U']
_atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]]
_cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]]
Multiply array([[0.3857026 , 0. , 0. ],
[0. , 0.39632687, 0. ],
[0. , 0. , 0.90310853]]) and array([[ 0.057, 0.014, -0.006],
[ 0.014, 0.034, -0.01 ],
[-0.006, -0.01 , 0.045]])
Multiply matrix([[ 0.02198505, 0.00539984, -0.00231422],
[ 0.00554858, 0.01347511, -0.00396327],
[-0.00541865, -0.00903109, 0.04063988]]) and array([[0.3857026 , 0. , 0. ],
[0. , 0.39632687, 0. ],
[0. , 0. , 0.90310853]])
Function passed variables 'c5' 'uani' 0.045 None
names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.B_11', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su'}
names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U']
_atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]]
_cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]]
Multiply array([[0.3857026 , 0. , 0. ],
[0. , 0.39632687, 0. ],
[0. , 0. , 0.90310853]]) and array([[ 0.057, 0.011, -0.002],
[ 0.011, 0.042, -0.01 ],
[-0.002, -0.01 , 0.035]])
Multiply matrix([[ 0.02198505, 0.00424273, -0.00077141],
[ 0.0043596 , 0.01664573, -0.00396327],
[-0.00180622, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ],
[0. , 0.39632687, 0. ],
[0. , 0. , 0.90310853]])
Function passed variables 'c6' 'uani' 0.038 None
names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.B_11', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su'}
names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U']
_atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]]
_cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]]
Multiply array([[0.3857026 , 0. , 0. ],
[0. , 0.39632687, 0. ],
[0. , 0. , 0.90310853]]) and array([[ 0.044, 0.003, -0.002],
[ 0.003, 0.026, -0.005],
[-0.002, -0.005, 0.044]])
Multiply matrix([[ 0.01697091, 0.00115711, -0.00077141],
[ 0.00118898, 0.0103045 , -0.00198163],
[-0.00180622, -0.00451554, 0.03973678]]) and array([[0.3857026 , 0. , 0. ],
[0. , 0.39632687, 0. ],
[0. , 0. , 0.90310853]])
Function passed variables 'c7' 'uani' 0.029 None
names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.B_11', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22', '_atom_site_aniso.B_23', '_atom_site_aniso.U_12_su'}
names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U']
_atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]]
_cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]]
Multiply array([[0.3857026 , 0. , 0. ],
[0. , 0.39632687, 0. ],
[0. , 0. , 0.90310853]]) and array([[ 0.029, 0.005, 0.006],
[ 0.005, 0.028, -0.002],
[ 0.006, -0.002, 0.031]])
Multiply matrix([[ 0.01118538, 0.00192851, 0.00231422],
[ 0.00198163, 0.01109715, -0.00079265],
[ 0.00541865, -0.00180622, 0.02799636]]) and array([[0.3857026 , 0. , 0. ],
[0. , 0.39632687, 0. ],
[0. , 0. , 0.90310853]])
Adding _atom_site.tensor_beta, found pre-existing names: ['_atom_site.type_symbol', '_atom_site.fract_x', '_atom_site.label', '_atom_site.u_iso_or_equiv', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.fract_xyz', '_atom_site.fract_z', '_atom_site.site_symmetry_multiplicity']
_atom_site.type_symbol: is_value False provide_value False value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']}
Set _atom_site.tensor_beta to derived value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., 0., -3.]) and [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]]
Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.rt']
Aliases for _space_group_symop.rt: []
Executing function for _space_group_symop.rt:
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Function passed variables array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
Function passed variables array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
Function passed variables array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
Function passed variables array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
Adding _space_group_symop.rt, found pre-existing names: ['_space_group_symop.r', '_space_group_symop.seitz_matrix', '_space_group_symop.t', '_space_group_symop.operation_xyz']
_space_group_symop.r: is_value False provide_value False value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.rt'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']}
Set _space_group_symop.rt to derived value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3])
Multiply (16.288222420822137+0.128j) and 0.7293225873621944
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([0.5505, 0.6374, 0.1605])
Multiply 6.283185307179586 and 0.48150000000000004
Multiply (11.879368519484906+0.09335329118236088j) and (-0.9932518590423394+0.11597734480896137j)
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163],
[-0.00122291, 0.00518347, -0.00250548],
[ 0.00592163, -0.00250548, 0.03507102]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3])
Multiply (16.288222420822137+0.128j) and 0.7293225873621944
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([-0.0505, 1.1374, -0.1605])
Multiply 6.283185307179586 and -0.48150000000000004
Multiply (11.879368519484906+0.09335329118236088j) and (-0.9932518590423394-0.11597734480896137j)
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163],
[-0.00122291, 0.00518347, -0.00250548],
[ 0.00592163, -0.00250548, 0.03507102]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3])
Multiply (16.288222420822137+0.128j) and 0.7293225873621944
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([-0.5505, -0.6374, -0.1605])
Multiply 6.283185307179586 and -0.48150000000000004
Multiply (11.879368519484906+0.09335329118236088j) and (-0.9932518590423394-0.11597734480896137j)
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, -0.00122291, 0.00592163],
[-0.00122291, 0.00518347, -0.00250548],
[ 0.00592163, -0.00250548, 0.03507102]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3])
Multiply (16.288222420822137+0.128j) and 0.7293225873621944
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([ 1.0505, -0.1374, 0.1605])
Multiply 6.283185307179586 and 0.48150000000000004
Multiply (11.879368519484906+0.09335329118236088j) and (-0.9932518590423394+0.11597734480896137j)
_atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
Multiply 4.0 and 1.0
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038]
_atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002]
_atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109]
_atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912]
_atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257]
_atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191]
_atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236]
_atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081]
_atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997]
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
_atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j]
Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)]
Multiply 4.0 and (4.072055605205534+0.032j)
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04],
[-8.11221020e-19, 5.18347468e-03, -1.89944434e-18],
[ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3])
Multiply (16.288222420822137+0.128j) and 0.7848719563443403
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([0.4009, 0.5162, 0.229 ])
Multiply 6.283185307179586 and 0.687
Multiply (12.784168996802418+0.10046361041207555j) and (-0.3855839922773961-0.922672739870115j)
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04],
[-8.11221020e-19, 5.18347468e-03, -1.89944434e-18],
[ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3])
Multiply (16.288222420822137+0.128j) and 0.7848719563443403
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([ 0.0991, 1.0162, -0.229 ])
Multiply 6.283185307179586 and -0.687
Multiply (12.784168996802418+0.10046361041207555j) and (-0.3855839922773961+0.922672739870115j)
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04],
[-8.11221020e-19, 5.18347468e-03, -1.89944434e-18],
[ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3])
Multiply (16.288222420822137+0.128j) and 0.7848719563443403
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([-0.4009, -0.5162, -0.229 ])
Multiply 6.283185307179586 and -0.687
Multiply (12.784168996802418+0.10046361041207555j) and (-0.3855839922773961+0.922672739870115j)
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04],
[-8.11221020e-19, 5.18347468e-03, -1.89944434e-18],
[ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3])
Multiply (16.288222420822137+0.128j) and 0.7848719563443403
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([ 0.9009, -0.0162, 0.229 ])
Multiply 6.283185307179586 and 0.687
Multiply (12.784168996802418+0.10046361041207555j) and (-0.3855839922773961-0.922672739870115j)
_atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
Multiply 4.0 and 1.0
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038]
_atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002]
_atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109]
_atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912]
_atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257]
_atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191]
_atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236]
_atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081]
_atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997]
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
_atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j]
Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)]
Multiply 4.0 and (4.072055605205534+0.032j)
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996],
[-0.00045859, 0.00518347, -0.00250548],
[ 0.00626996, -0.00250548, 0.05219872]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3])
Multiply (16.288222420822137+0.128j) and 0.625134479785285
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([0.2501, 0.5707, 0.6014])
Multiply 6.283185307179586 and 1.8042000000000002
Multiply (10.182329449667662+0.08001721341251648j) and (0.3340042782833513-0.9425715580731352j)
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996],
[-0.00045859, 0.00518347, -0.00250548],
[ 0.00626996, -0.00250548, 0.05219872]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3])
Multiply (16.288222420822137+0.128j) and 0.625134479785285
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([ 0.2499, 1.0707, -0.6014])
Multiply 6.283185307179586 and -1.8042000000000002
Multiply (10.182329449667662+0.08001721341251648j) and (0.3340042782833513+0.9425715580731352j)
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996],
[-0.00045859, 0.00518347, -0.00250548],
[ 0.00626996, -0.00250548, 0.05219872]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3])
Multiply (16.288222420822137+0.128j) and 0.625134479785285
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([-0.2501, -0.5707, -0.6014])
Multiply 6.283185307179586 and -1.8042000000000002
Multiply (10.182329449667662+0.08001721341251648j) and (0.3340042782833513+0.9425715580731352j)
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996],
[-0.00045859, 0.00518347, -0.00250548],
[ 0.00626996, -0.00250548, 0.05219872]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3])
Multiply (16.288222420822137+0.128j) and 0.625134479785285
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([ 0.7501, -0.0707, 0.6014])
Multiply 6.283185307179586 and 1.8042000000000002
Multiply (10.182329449667662+0.08001721341251648j) and (0.3340042782833513-0.9425715580731352j)
_atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
Multiply 4.0 and 1.0
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038]
_atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002]
_atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109]
_atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912]
_atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257]
_atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191]
_atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236]
_atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081]
_atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997]
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
_atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j]
Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)]
Multiply 4.0 and (2.4740406130885555+0.009j)
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166],
[ 0. , 0.0056547 , -0.0014317 ],
[ 0.00174166, -0.0014317 , 0.01875892]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3])
Multiply (9.896162452354222+0.036j) and 0.8446522821729963
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([0.417 , 0.693 , 0.4954])
Multiply 6.283185307179586 and 1.4862
Multiply (8.35881620013571+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j)
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166],
[ 0. , 0.0056547 , -0.0014317 ],
[ 0.00174166, -0.0014317 , 0.01875892]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3])
Multiply (9.896162452354222+0.036j) and 0.8446522821729963
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([ 0.083 , 1.193 , -0.4954])
Multiply 6.283185307179586 and -1.4862
Multiply (8.35881620013571+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j)
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166],
[ 0. , 0.0056547 , -0.0014317 ],
[ 0.00174166, -0.0014317 , 0.01875892]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3])
Multiply (9.896162452354222+0.036j) and 0.8446522821729963
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([-0.417 , -0.693 , -0.4954])
Multiply 6.283185307179586 and -1.4862
Multiply (8.35881620013571+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j)
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166],
[ 0. , 0.0056547 , -0.0014317 ],
[ 0.00174166, -0.0014317 , 0.01875892]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3])
Multiply (9.896162452354222+0.036j) and 0.8446522821729963
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([ 0.917 , -0.193 , 0.4954])
Multiply 6.283185307179586 and 1.4862
Multiply (8.35881620013571+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j)
_atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
Multiply 4.0 and 1.0
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038]
_atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002]
_atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109]
_atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912]
_atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257]
_atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191]
_atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236]
_atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081]
_atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997]
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
_atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j]
Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)]
Multiply 4.0 and (2.4740406130885555+0.009j)
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499],
[ 0.00045859, 0.0050264 , -0.00250548],
[ 0.00104499, -0.00250548, 0.02854618]])
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Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3])
Multiply (9.896162452354222+0.036j) and 0.7734335061305293
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([0.3145, 0.6704, 0.6425])
Multiply 6.283185307179586 and 1.9274999999999998
Multiply (7.654023622761623+0.027843606220699053j) and (0.8980275757606146-0.43993916985591724j)
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499],
[ 0.00045859, 0.0050264 , -0.00250548],
[ 0.00104499, -0.00250548, 0.02854618]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3])
Multiply (9.896162452354222+0.036j) and 0.7734335061305293
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([ 0.1855, 1.1704, -0.6425])
Multiply 6.283185307179586 and -1.9274999999999998
Multiply (7.654023622761623+0.027843606220699053j) and (0.8980275757606146+0.43993916985591724j)
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499],
[ 0.00045859, 0.0050264 , -0.00250548],
[ 0.00104499, -0.00250548, 0.02854618]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3])
Multiply (9.896162452354222+0.036j) and 0.7734335061305293
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([-0.3145, -0.6704, -0.6425])
Multiply 6.283185307179586 and -1.9274999999999998
Multiply (7.654023622761623+0.027843606220699053j) and (0.8980275757606146+0.43993916985591724j)
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499],
[ 0.00045859, 0.0050264 , -0.00250548],
[ 0.00104499, -0.00250548, 0.02854618]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3])
Multiply (9.896162452354222+0.036j) and 0.7734335061305293
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([ 0.8145, -0.1704, 0.6425])
Multiply 6.283185307179586 and 1.9274999999999998
Multiply (7.654023622761623+0.027843606220699053j) and (0.8980275757606146-0.43993916985591724j)
_atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
Multiply 4.0 and 1.0
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038]
_atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002]
_atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109]
_atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912]
_atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257]
_atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191]
_atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236]
_atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081]
_atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997]
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
_atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j]
Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)]
Multiply 4.0 and (2.4740406130885555+0.009j)
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499],
[ 0.00168151, 0.00644007, -0.00357926],
[ 0.00104499, -0.00357926, 0.02854618]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3])
Multiply (9.896162452354222+0.036j) and 0.7734335061305293
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([0.2789, 0.7488, 0.8378])
Multiply 6.283185307179586 and 2.5134
Multiply (7.654023622761623+0.027843606220699053j) and (-0.9964577209353439-0.0840952459318621j)
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499],
[ 0.00168151, 0.00644007, -0.00357926],
[ 0.00104499, -0.00357926, 0.02854618]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3])
Multiply (9.896162452354222+0.036j) and 0.7734335061305293
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([ 0.2211, 1.2488, -0.8378])
Multiply 6.283185307179586 and -2.5134
Multiply (7.654023622761623+0.027843606220699053j) and (-0.9964577209353439+0.0840952459318621j)
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499],
[ 0.00168151, 0.00644007, -0.00357926],
[ 0.00104499, -0.00357926, 0.02854618]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3])
Multiply (9.896162452354222+0.036j) and 0.7734335061305293
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([-0.2789, -0.7488, -0.8378])
Multiply 6.283185307179586 and -2.5134
Multiply (7.654023622761623+0.027843606220699053j) and (-0.9964577209353439+0.0840952459318621j)
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499],
[ 0.00168151, 0.00644007, -0.00357926],
[ 0.00104499, -0.00357926, 0.02854618]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3])
Multiply (9.896162452354222+0.036j) and 0.7734335061305293
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([ 0.7789, -0.2488, 0.8378])
Multiply 6.283185307179586 and 2.5134
Multiply (7.654023622761623+0.027843606220699053j) and (-0.9964577209353439-0.0840952459318621j)
_atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
Multiply 4.0 and 1.0
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038]
_atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002]
_atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109]
_atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912]
_atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257]
_atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191]
_atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236]
_atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081]
_atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997]
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
_atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j]
Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)]
Multiply 4.0 and (2.4740406130885555+0.009j)
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999],
[ 0.0021401 , 0.00534055, -0.00357926],
[-0.00208999, -0.00357926, 0.03670223]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3])
Multiply (9.896162452354222+0.036j) and 0.7186936942823525
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([0.3417, 0.8529, 0.8859])
Multiply 6.283185307179586 and 2.6577
Multiply (7.112309552100761+0.02587297299416469j) and (-0.5479720782770586-0.8364966236804073j)
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999],
[ 0.0021401 , 0.00534055, -0.00357926],
[-0.00208999, -0.00357926, 0.03670223]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3])
Multiply (9.896162452354222+0.036j) and 0.7186936942823525
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([ 0.1583, 1.3529, -0.8859])
Multiply 6.283185307179586 and -2.6577
Multiply (7.112309552100761+0.02587297299416469j) and (-0.5479720782770586+0.8364966236804073j)
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999],
[ 0.0021401 , 0.00534055, -0.00357926],
[-0.00208999, -0.00357926, 0.03670223]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3])
Multiply (9.896162452354222+0.036j) and 0.7186936942823525
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([-0.3417, -0.8529, -0.8859])
Multiply 6.283185307179586 and -2.6577
Multiply (7.112309552100761+0.02587297299416469j) and (-0.5479720782770586+0.8364966236804073j)
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999],
[ 0.0021401 , 0.00534055, -0.00357926],
[-0.00208999, -0.00357926, 0.03670223]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3])
Multiply (9.896162452354222+0.036j) and 0.7186936942823525
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([ 0.8417, -0.3529, 0.8859])
Multiply 6.283185307179586 and 2.6577
Multiply (7.112309552100761+0.02587297299416469j) and (-0.5479720782770586-0.8364966236804073j)
_atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
Multiply 4.0 and 1.0
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038]
_atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002]
_atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109]
_atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912]
_atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257]
_atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191]
_atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236]
_atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081]
_atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997]
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
_atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j]
Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)]
Multiply 4.0 and (2.4740406130885555+0.009j)
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666],
[ 0.00168151, 0.00659715, -0.00357926],
[-0.00069666, -0.00357926, 0.02854618]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3])
Multiply (9.896162452354222+0.036j) and 0.7734335061305293
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([0.4445, 0.8778, 0.7425])
Multiply 6.283185307179586 and 2.2275
Multiply (7.654023622761623+0.027843606220699053j) and (0.14090123193758328+0.9900236577165574j)
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666],
[ 0.00168151, 0.00659715, -0.00357926],
[-0.00069666, -0.00357926, 0.02854618]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3])
Multiply (9.896162452354222+0.036j) and 0.7734335061305293
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([ 0.0555, 1.3778, -0.7425])
Multiply 6.283185307179586 and -2.2275
Multiply (7.654023622761623+0.027843606220699053j) and (0.14090123193758328-0.9900236577165574j)
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666],
[ 0.00168151, 0.00659715, -0.00357926],
[-0.00069666, -0.00357926, 0.02854618]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3])
Multiply (9.896162452354222+0.036j) and 0.7734335061305293
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([-0.4445, -0.8778, -0.7425])
Multiply 6.283185307179586 and -2.2275
Multiply (7.654023622761623+0.027843606220699053j) and (0.14090123193758328-0.9900236577165574j)
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666],
[ 0.00168151, 0.00659715, -0.00357926],
[-0.00069666, -0.00357926, 0.02854618]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3])
Multiply (9.896162452354222+0.036j) and 0.7734335061305293
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([ 0.9445, -0.3778, 0.7425])
Multiply 6.283185307179586 and 2.2275
Multiply (7.654023622761623+0.027843606220699053j) and (0.14090123193758328+0.9900236577165574j)
_atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
Multiply 4.0 and 1.0
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038]
_atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002]
_atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109]
_atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912]
_atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257]
_atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191]
_atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236]
_atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081]
_atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997]
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
_atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j]
Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)]
Multiply 4.0 and (2.4740406130885555+0.009j)
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666],
[ 0.00045859, 0.00408395, -0.00178963],
[-0.00069666, -0.00178963, 0.03588662]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3])
Multiply (9.896162452354222+0.036j) and 0.7239886357083923
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([0.4797, 0.7975, 0.5487])
Multiply 6.283185307179586 and 1.6461
Multiply (7.164709152628552+0.02606359088550212j) and (-0.6074312988461219-0.7943722157667106j)
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666],
[ 0.00045859, 0.00408395, -0.00178963],
[-0.00069666, -0.00178963, 0.03588662]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3])
Multiply (9.896162452354222+0.036j) and 0.7239886357083923
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([ 0.0203, 1.2975, -0.5487])
Multiply 6.283185307179586 and -1.6461
Multiply (7.164709152628552+0.02606359088550212j) and (-0.6074312988461219+0.7943722157667106j)
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666],
[ 0.00045859, 0.00408395, -0.00178963],
[-0.00069666, -0.00178963, 0.03588662]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3])
Multiply (9.896162452354222+0.036j) and 0.7239886357083923
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([-0.4797, -0.7975, -0.5487])
Multiply 6.283185307179586 and -1.6461
Multiply (7.164709152628552+0.02606359088550212j) and (-0.6074312988461219+0.7943722157667106j)
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666],
[ 0.00045859, 0.00408395, -0.00178963],
[-0.00069666, -0.00178963, 0.03588662]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3])
Multiply (9.896162452354222+0.036j) and 0.7239886357083923
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([ 0.9797, -0.2975, 0.5487])
Multiply 6.283185307179586 and 1.6461
Multiply (7.164709152628552+0.02606359088550212j) and (-0.6074312988461219-0.7943722157667106j)
_atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
Multiply 4.0 and 1.0
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038]
_atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002]
_atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109]
_atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912]
_atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257]
_atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191]
_atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236]
_atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081]
_atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997]
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
_atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j]
Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)]
Multiply 4.0 and (2.4740406130885555+0.009j)
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999],
[ 0.00076432, 0.0043981 , -0.00071585],
[ 0.00208999, -0.00071585, 0.02528376]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3])
Multiply (9.896162452354222+0.036j) and 0.7964795718997827
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([0.4549, 0.6092, 0.2873])
Multiply 6.283185307179586 and 0.8619
Multiply (7.882091233501795+0.028673264588392176j) and (0.6465767771189658-0.7628489177356492j)
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999],
[ 0.00076432, 0.0043981 , -0.00071585],
[ 0.00208999, -0.00071585, 0.02528376]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3])
Multiply (9.896162452354222+0.036j) and 0.7964795718997827
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([ 0.0451, 1.1092, -0.2873])
Multiply 6.283185307179586 and -0.8619
Multiply (7.882091233501795+0.028673264588392176j) and (0.6465767771189658+0.7628489177356492j)
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999],
[ 0.00076432, 0.0043981 , -0.00071585],
[ 0.00208999, -0.00071585, 0.02528376]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3])
Multiply (9.896162452354222+0.036j) and 0.7964795718997827
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([-0.4549, -0.6092, -0.2873])
Multiply 6.283185307179586 and -0.8619
Multiply (7.882091233501795+0.028673264588392176j) and (0.6465767771189658+0.7628489177356492j)
Multiply -1 and array([0, 0, 3])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999],
[ 0.00076432, 0.0043981 , -0.00071585],
[ 0.00208999, -0.00071585, 0.02528376]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3])
Multiply (9.896162452354222+0.036j) and 0.7964795718997827
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 0, 3]) and array([ 0.9549, -0.1092, 0.2873])
Multiply 6.283185307179586 and 0.8619
Multiply (7.882091233501795+0.028673264588392176j) and (0.6465767771189658-0.7628489177356492j)
_space_group.multiplicity: is_value True provide_value True value 4
Function passed variables array([0, 1, 1]) {'o': 7.089183774059499, 'c': 4.937241951340578, 'h': 0.8251013988543182}
names in cat = {'_atom_site.fract_y', '_atom_site.label', '_atom_site.label_component_5', '_atom_site_aniso.B_13', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_1', '_atom_site.restraints', '_atom_site_aniso.B_11_su', '_atom_site.fract_xyz', '_atom_site_aniso.B_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_23_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_11_su', '_atom_site.description', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.label_component_2', '_atom_site.occupancy_su', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site.disorder_assembly', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11', '_atom_site.constraints', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_4', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_y', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22_su', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site.attached_hydrogens', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.occupancy', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22'}
names in cat -> ['_atom_site.fract_y', '_atom_site.label', '_atom_site.fract_xyz', '_atom_site_aniso.U_13', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.fract_x']
_atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)']
_atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
Multiply 4.0 and 1.0
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038]
_atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002]
_atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109]
_atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912]
_atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257]
_atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191]
_atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236]
_atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081]
_atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997]
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
_atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j]
Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)]
Multiply 4.0 and (7.136183774059499+0.032j)
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163],
[-0.00122291, 0.00518347, -0.00250548],
[ 0.00592163, -0.00250548, 0.03507102]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1])
Multiply (28.544735096237996+0.128j) and 0.9653702972323704
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([0.5505, 0.6374, 0.1605])
Multiply 6.283185307179586 and 0.7978999999999999
Multiply (27.55623940427455+0.12356739804574342j) and (0.29644156389506426-0.9550509929817614j)
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163],
[-0.00122291, 0.00518347, -0.00250548],
[ 0.00592163, -0.00250548, 0.03507102]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.00714455, -0.00768896, 0.0375765 ]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1])
Multiply (28.544735096237996+0.128j) and 0.9557437397415288
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([-0.0505, 1.1374, -0.1605])
Multiply 6.283185307179586 and 0.9769
Multiply (27.28145187080977+0.1223351986869157j) and (0.989485438630814-0.14463252309762753j)
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([0., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163],
[-0.00122291, 0.00518347, -0.00250548],
[ 0.00592163, -0.00250548, 0.03507102]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([0.00469872, 0.00267799, 0.03256553]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1])
Multiply (28.544735096237996+0.128j) and 0.9653702972323704
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([-0.5505, -0.6374, -0.1605])
Multiply 6.283185307179586 and -0.7978999999999999
Multiply (27.55623940427455+0.12356739804574342j) and (0.29644156389506426+0.9550509929817614j)
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163],
[-0.00122291, 0.00518347, -0.00250548],
[ 0.00592163, -0.00250548, 0.03507102]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00714455, 0.00768896, -0.0375765 ]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1])
Multiply (28.544735096237996+0.128j) and 0.9557437397415288
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([ 1.0505, -0.1374, 0.1605])
Multiply 6.283185307179586 and 0.023100000000000037
Multiply (27.28145187080977+0.1223351986869157j) and (0.989485438630814+0.14463252309762747j)
_atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
Multiply 4.0 and 1.0
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038]
_atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002]
_atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109]
_atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912]
_atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257]
_atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191]
_atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236]
_atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081]
_atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997]
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
_atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j]
Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)]
Multiply 4.0 and (7.136183774059499+0.032j)
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04],
[-8.11221020e-19, 5.18347468e-03, -1.89944434e-18],
[ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1])
Multiply (28.544735096237996+0.128j) and 0.9684112470278164
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([0.4009, 0.5162, 0.229 ])
Multiply 6.283185307179586 and 0.7452
Multiply (27.643042510626515+0.12395663961956051j) and (-0.03015471762085737-0.9995452431006845j)
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04],
[-8.11221020e-19, 5.18347468e-03, -1.89944434e-18],
[ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.00016713, -0.00518347, 0.02691497]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1])
Multiply (28.544735096237996+0.128j) and 0.9684112470278164
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ])
Multiply 6.283185307179586 and 0.7872
Multiply (27.643042510626515+0.12395663961956051j) and (0.23161207609990628-0.9728082268385128j)
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([0., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04],
[-8.11221020e-19, 5.18347468e-03, -1.89944434e-18],
[ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([0.00016713, 0.00518347, 0.02691497]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1])
Multiply (28.544735096237996+0.128j) and 0.9684112470278164
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([-0.4009, -0.5162, -0.229 ])
Multiply 6.283185307179586 and -0.7452
Multiply (27.643042510626515+0.12395663961956051j) and (-0.03015471762085737+0.9995452431006845j)
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04],
[-8.11221020e-19, 5.18347468e-03, -1.89944434e-18],
[ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00016713, 0.00518347, -0.02691497]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1])
Multiply (28.544735096237996+0.128j) and 0.9684112470278164
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ])
Multiply 6.283185307179586 and 0.21280000000000002
Multiply (27.643042510626515+0.12395663961956051j) and (0.2316120760999063+0.9728082268385128j)
_atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
Multiply 4.0 and 1.0
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038]
_atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002]
_atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109]
_atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912]
_atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257]
_atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191]
_atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236]
_atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081]
_atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997]
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
_atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j]
Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)]
Multiply 4.0 and (7.136183774059499+0.032j)
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996],
[-0.00045859, 0.00518347, -0.00250548],
[ 0.00626996, -0.00250548, 0.05219872]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1])
Multiply (28.544735096237996+0.128j) and 0.9489765141100169
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([0.2501, 0.5707, 0.6014])
Multiply 6.283185307179586 and 1.1721
Multiply (27.088283207821792+0.12146899380608217j) and (0.47014947936152074+0.8825868042612528j)
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996],
[-0.00045859, 0.00518347, -0.00250548],
[ 0.00626996, -0.00250548, 0.05219872]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.00672856, -0.00768896, 0.0547042 ]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1])
Multiply (28.544735096237996+0.128j) and 0.9395134334696358
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([ 0.2499, 1.0707, -0.6014])
Multiply 6.283185307179586 and 0.46929999999999994
Multiply (26.818162077747775+0.12025771948411339j) and (-0.981453606444414+0.19169981324261437j)
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([0., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996],
[-0.00045859, 0.00518347, -0.00250548],
[ 0.00626996, -0.00250548, 0.05219872]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([0.00581137, 0.00267799, 0.04969324]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1])
Multiply (28.544735096237996+0.128j) and 0.9489765141100169
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([-0.2501, -0.5707, -0.6014])
Multiply 6.283185307179586 and -1.1721
Multiply (27.088283207821792+0.12146899380608217j) and (0.47014947936152074-0.8825868042612528j)
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996],
[-0.00045859, 0.00518347, -0.00250548],
[ 0.00626996, -0.00250548, 0.05219872]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00672856, 0.00768896, -0.0547042 ]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1])
Multiply (28.544735096237996+0.128j) and 0.9395134334696358
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([ 0.7501, -0.0707, 0.6014])
Multiply 6.283185307179586 and 0.5307000000000001
Multiply (26.818162077747775+0.12025771948411339j) and (-0.981453606444414-0.19169981324261415j)
_atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
Multiply 4.0 and 1.0
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038]
_atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002]
_atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109]
_atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912]
_atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257]
_atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191]
_atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236]
_atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081]
_atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997]
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
_atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j]
Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)]
Multiply 4.0 and (4.954241951340578+0.009j)
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166],
[ 0. , 0.0056547 , -0.0014317 ],
[ 0.00174166, -0.0014317 , 0.01875892]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1])
Multiply (19.816967805362314+0.036j) and 0.9786803411779742
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([0.417 , 0.693 , 0.4954])
Multiply 6.283185307179586 and 1.1884
Multiply (19.39447681286492+0.03523249228240707j) and (0.3774529259182519+0.9260287731575897j)
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166],
[ 0. , 0.0056547 , -0.0014317 ],
[ 0.00174166, -0.0014317 , 0.01875892]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.00174166, -0.0070864 , 0.02019062]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1])
Multiply (19.816967805362314+0.036j) and 0.9730916341856838
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([ 0.083 , 1.193 , -0.4954])
Multiply 6.283185307179586 and 0.6976
Multiply (19.283725586325097+0.035031298830684614j) and (-0.32332291133593644-0.946288695380672j)
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([0., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166],
[ 0. , 0.0056547 , -0.0014317 ],
[ 0.00174166, -0.0014317 , 0.01875892]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([0.00174166, 0.00422299, 0.01732721]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1])
Multiply (19.816967805362314+0.036j) and 0.9786803411779742
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([-0.417 , -0.693 , -0.4954])
Multiply 6.283185307179586 and -1.1884
Multiply (19.39447681286492+0.03523249228240707j) and (0.3774529259182519-0.9260287731575897j)
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166],
[ 0. , 0.0056547 , -0.0014317 ],
[ 0.00174166, -0.0014317 , 0.01875892]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00174166, 0.0070864 , -0.02019062]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1])
Multiply (19.816967805362314+0.036j) and 0.9730916341856838
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([ 0.917 , -0.193 , 0.4954])
Multiply 6.283185307179586 and 0.30240000000000006
Multiply (19.283725586325097+0.035031298830684614j) and (-0.3233229113359368+0.9462886953806718j)
_atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
Multiply 4.0 and 1.0
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038]
_atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002]
_atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109]
_atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912]
_atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257]
_atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191]
_atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236]
_atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081]
_atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997]
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
_atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j]
Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)]
Multiply 4.0 and (4.954241951340578+0.009j)
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499],
[ 0.00045859, 0.0050264 , -0.00250548],
[ 0.00104499, -0.00250548, 0.02854618]])
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Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1])
Multiply (19.816967805362314+0.036j) and 0.9718424185580988
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([0.3145, 0.6704, 0.6425])
Multiply 6.283185307179586 and 1.3129
Multiply (19.258969920451293+0.03498632706809156j) and (-0.38500418382406487+0.9229148272933779j)
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
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[ 0.00045859, 0.0050264 , -0.00250548],
[ 0.00104499, -0.00250548, 0.02854618]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.0005864 , -0.00753188, 0.03105166]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1])
Multiply (19.816967805362314+0.036j) and 0.9621513218451488
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([ 0.1855, 1.1704, -0.6425])
Multiply 6.283185307179586 and 0.5278999999999999
Multiply (19.066921768892108+0.034637447586425354j) and (-0.9846741104080234-0.17440440445174446j)
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([0., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499],
[ 0.00045859, 0.0050264 , -0.00250548],
[ 0.00104499, -0.00250548, 0.02854618]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([0.00150359, 0.00252092, 0.02604069]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1])
Multiply (19.816967805362314+0.036j) and 0.9718424185580988
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([-0.3145, -0.6704, -0.6425])
Multiply 6.283185307179586 and -1.3129
Multiply (19.258969920451293+0.03498632706809156j) and (-0.38500418382406487-0.9229148272933779j)
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499],
[ 0.00045859, 0.0050264 , -0.00250548],
[ 0.00104499, -0.00250548, 0.02854618]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.0005864 , 0.00753188, -0.03105166]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1])
Multiply (19.816967805362314+0.036j) and 0.9621513218451488
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([ 0.8145, -0.1704, 0.6425])
Multiply 6.283185307179586 and 0.47209999999999996
Multiply (19.066921768892108+0.034637447586425354j) and (-0.9846741104080233+0.17440440445174513j)
_atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
Multiply 4.0 and 1.0
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038]
_atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002]
_atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109]
_atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912]
_atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257]
_atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191]
_atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236]
_atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081]
_atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997]
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
_atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j]
Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)]
Multiply 4.0 and (4.954241951340578+0.009j)
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499],
[ 0.00168151, 0.00644007, -0.00357926],
[ 0.00104499, -0.00357926, 0.02854618]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1])
Multiply (19.816967805362314+0.036j) and 0.9725558981384091
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([0.2789, 0.7488, 0.8378])
Multiply 6.283185307179586 and 1.5866
Multiply (19.273108922324084+0.03501201233298273j) and (-0.8555811757594806-0.5176686697937444j)
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499],
[ 0.00168151, 0.00644007, -0.00357926],
[ 0.00104499, -0.00357926, 0.02854618]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00063651, -0.01001934, 0.03212544]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1])
Multiply (19.816967805362314+0.036j) and 0.958730971732089
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([ 0.2211, 1.2488, -0.8378])
Multiply 6.283185307179586 and 0.41100000000000014
Multiply (18.999140800818534+0.0345143149823552j) and (-0.8476779360850837+0.5305111843067333j)
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499],
[ 0.00168151, 0.00644007, -0.00357926],
[ 0.00104499, -0.00357926, 0.02854618]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([0.0027265 , 0.00286081, 0.02496691]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1])
Multiply (19.816967805362314+0.036j) and 0.9725558981384091
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([-0.2789, -0.7488, -0.8378])
Multiply 6.283185307179586 and -1.5866
Multiply (19.273108922324084+0.03501201233298273j) and (-0.8555811757594806+0.5176686697937444j)
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499],
[ 0.00168151, 0.00644007, -0.00357926],
[ 0.00104499, -0.00357926, 0.02854618]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.00063651, 0.01001934, -0.03212544]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1])
Multiply (19.816967805362314+0.036j) and 0.958730971732089
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([ 0.7789, -0.2488, 0.8378])
Multiply 6.283185307179586 and 0.589
Multiply (18.999140800818534+0.0345143149823552j) and (-0.8476779360850834-0.5305111843067338j)
_atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
Multiply 4.0 and 1.0
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038]
_atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002]
_atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109]
_atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912]
_atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257]
_atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191]
_atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236]
_atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081]
_atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997]
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
_atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j]
Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)]
Multiply 4.0 and (4.954241951340578+0.009j)
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999],
[ 0.0021401 , 0.00534055, -0.00357926],
[-0.00208999, -0.00357926, 0.03670223]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1])
Multiply (19.816967805362314+0.036j) and 0.9657171901190778
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([0.3417, 0.8529, 0.8859])
Multiply 6.283185307179586 and 1.7388
Multiply (19.13758646567472+0.0347658188442868j) and (-0.07031360770530552-0.9975249353131301j)
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999],
[ 0.0021401 , 0.00534055, -0.00357926],
[-0.00208999, -0.00357926, 0.03670223]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00423009, -0.00891981, 0.04028149]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1])
Multiply (19.816967805362314+0.036j) and 0.9519894762588565
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([ 0.1583, 1.3529, -0.8859])
Multiply 6.283185307179586 and 0.46699999999999997
Multiply (18.86554480206549+0.034271621145318835j) and (-0.9785809043254721+0.2058626087698814j)
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999],
[ 0.0021401 , 0.00534055, -0.00357926],
[-0.00208999, -0.00357926, 0.03670223]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([5.01124386e-05, 1.76128789e-03, 3.31229636e-02]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1])
Multiply (19.816967805362314+0.036j) and 0.9657171901190778
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([-0.3417, -0.8529, -0.8859])
Multiply 6.283185307179586 and -1.7388
Multiply (19.13758646567472+0.0347658188442868j) and (-0.07031360770530552+0.9975249353131301j)
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999],
[ 0.0021401 , 0.00534055, -0.00357926],
[-0.00208999, -0.00357926, 0.03670223]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.00423009, 0.00891981, -0.04028149]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1])
Multiply (19.816967805362314+0.036j) and 0.9519894762588565
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([ 0.8417, -0.3529, 0.8859])
Multiply 6.283185307179586 and 0.533
Multiply (18.86554480206549+0.034271621145318835j) and (-0.9785809043254722-0.2058626087698812j)
_atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
Multiply 4.0 and 1.0
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038]
_atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002]
_atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109]
_atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912]
_atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257]
_atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191]
_atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236]
_atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081]
_atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997]
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
_atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j]
Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)]
Multiply 4.0 and (4.954241951340578+0.009j)
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666],
[ 0.00168151, 0.00659715, -0.00357926],
[-0.00069666, -0.00357926, 0.02854618]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1])
Multiply (19.816967805362314+0.036j) and 0.972403145927135
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([0.4445, 0.8778, 0.7425])
Multiply 6.283185307179586 and 1.6203
Multiply (19.270081836671064+0.03500651325337686j) and (-0.7276769922567357-0.6859199624884748j)
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666],
[ 0.00168151, 0.00659715, -0.00357926],
[-0.00069666, -0.00357926, 0.02854618]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00237817, -0.01017641, 0.03212544]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1])
Multiply (19.816967805362314+0.036j) and 0.9585803909004582
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([ 0.0555, 1.3778, -0.7425])
Multiply 6.283185307179586 and 0.6353000000000001
Multiply (18.996156745326+0.034508894072416495j) and (-0.6598967652662869-0.751356279797468j)
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666],
[ 0.00168151, 0.00659715, -0.00357926],
[-0.00069666, -0.00357926, 0.02854618]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([0.00098484, 0.00301789, 0.02496691]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1])
Multiply (19.816967805362314+0.036j) and 0.972403145927135
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([-0.4445, -0.8778, -0.7425])
Multiply 6.283185307179586 and -1.6203
Multiply (19.270081836671064+0.03500651325337686j) and (-0.7276769922567357+0.6859199624884748j)
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666],
[ 0.00168151, 0.00659715, -0.00357926],
[-0.00069666, -0.00357926, 0.02854618]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.00237817, 0.01017641, -0.03212544]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1])
Multiply (19.816967805362314+0.036j) and 0.9585803909004582
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([ 0.9445, -0.3778, 0.7425])
Multiply 6.283185307179586 and 0.3647
Multiply (18.996156745326+0.034508894072416495j) and (-0.659896765266287+0.7513562797974679j)
_atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
Multiply 4.0 and 1.0
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038]
_atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002]
_atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109]
_atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912]
_atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257]
_atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191]
_atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236]
_atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081]
_atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997]
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
_atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j]
Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)]
Multiply 4.0 and (4.954241951340578+0.009j)
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666],
[ 0.00045859, 0.00408395, -0.00178963],
[-0.00069666, -0.00178963, 0.03588662]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1])
Multiply (19.816967805362314+0.036j) and 0.9642628955422949
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([0.4797, 0.7975, 0.5487])
Multiply 6.283185307179586 and 1.3462
Multiply (19.1087667568671+0.034713464239522616j) and (-0.5683033825403164+0.8228190963955776j)
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666],
[ 0.00045859, 0.00408395, -0.00178963],
[-0.00069666, -0.00178963, 0.03588662]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00115526, -0.00587358, 0.03767625]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1])
Multiply (19.816967805362314+0.036j) and 0.9573848446048031
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([ 0.0203, 1.2975, -0.5487])
Multiply 6.283185307179586 and 0.7487999999999999
Multiply (18.972464642875185+0.03446585440577291j) and (-0.00753975093035805-0.999971575673983j)
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666],
[ 0.00045859, 0.00408395, -0.00178963],
[-0.00069666, -0.00178963, 0.03588662]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00023807, 0.00229432, 0.03409699]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1])
Multiply (19.816967805362314+0.036j) and 0.9642628955422949
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([-0.4797, -0.7975, -0.5487])
Multiply 6.283185307179586 and -1.3462
Multiply (19.1087667568671+0.034713464239522616j) and (-0.5683033825403164-0.8228190963955776j)
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666],
[ 0.00045859, 0.00408395, -0.00178963],
[-0.00069666, -0.00178963, 0.03588662]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.00115526, 0.00587358, -0.03767625]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1])
Multiply (19.816967805362314+0.036j) and 0.9573848446048031
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([ 0.9797, -0.2975, 0.5487])
Multiply 6.283185307179586 and 0.2512
Multiply (18.972464642875185+0.03446585440577291j) and (-0.007539750930356917+0.999971575673983j)
_atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
Multiply 4.0 and 1.0
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038]
_atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002]
_atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109]
_atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912]
_atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257]
_atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191]
_atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236]
_atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081]
_atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997]
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
_atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j]
Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)]
Multiply 4.0 and (4.954241951340578+0.009j)
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999],
[ 0.00076432, 0.0043981 , -0.00071585],
[ 0.00208999, -0.00071585, 0.02528376]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1])
Multiply (19.816967805362314+0.036j) and 0.9721451540056394
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([0.4549, 0.6092, 0.2873])
Multiply 6.283185307179586 and 0.8965
Multiply (19.264969219068742+0.034997225544203016j) and (0.7958963466810155-0.6054329073810019j)
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999],
[ 0.00076432, 0.0043981 , -0.00071585],
[ 0.00208999, -0.00071585, 0.02528376]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.00132567, -0.00511395, 0.02599961]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1])
Multiply (19.816967805362314+0.036j) and 0.9693654859738761
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([ 0.0451, 1.1092, -0.2873])
Multiply 6.283185307179586 and 0.8219
Multiply (19.209884627173697+0.03489715749505953j) and (0.43655056741874054-0.899679721949081j)
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([0., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999],
[ 0.00076432, 0.0043981 , -0.00071585],
[ 0.00208999, -0.00071585, 0.02528376]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([0.00285431, 0.00368225, 0.0245679 ]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1])
Multiply (19.816967805362314+0.036j) and 0.9721451540056394
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([-0.4549, -0.6092, -0.2873])
Multiply 6.283185307179586 and -0.8965
Multiply (19.264969219068742+0.034997225544203016j) and (0.7958963466810155+0.6054329073810019j)
Multiply -1 and array([0, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999],
[ 0.00076432, 0.0043981 , -0.00071585],
[ 0.00208999, -0.00071585, 0.02528376]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00132567, 0.00511395, -0.02599961]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1])
Multiply (19.816967805362314+0.036j) and 0.9693654859738761
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([0, 1, 1]) and array([ 0.9549, -0.1092, 0.2873])
Multiply 6.283185307179586 and 0.17810000000000004
Multiply (19.209884627173697+0.03489715749505953j) and (0.4365505674187404+0.8996797219490811j)
_space_group.multiplicity: is_value True provide_value True value 4
Function passed variables array([1, 1, 1]) {'o': 6.958571589938414, 'c': 4.798547239854071, 'h': 0.8009990954909061}
names in cat = {'_atom_site.fract_y', '_atom_site.label', '_atom_site.label_component_5', '_atom_site_aniso.B_13', '_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_1', '_atom_site.restraints', '_atom_site_aniso.B_11_su', '_atom_site.fract_xyz', '_atom_site_aniso.B_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_23_su', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_11_su', '_atom_site.description', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.label_component_2', '_atom_site.occupancy_su', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site.disorder_assembly', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11', '_atom_site.constraints', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_4', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_y', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_22_su', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site.attached_hydrogens', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.occupancy', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.B_equiv_geom_mean', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22'}
names in cat -> ['_atom_site.fract_y', '_atom_site.label', '_atom_site.fract_xyz', '_atom_site_aniso.U_13', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.fract_x']
_atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)']
_atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
Multiply 4.0 and 1.0
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038]
_atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002]
_atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109]
_atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912]
_atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257]
_atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191]
_atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236]
_atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081]
_atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997]
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
_atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j]
Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)]
Multiply 4.0 and (7.0055715899384134+0.032j)
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([-1., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163],
[-0.00122291, 0.00518347, -0.00250548],
[ 0.00592163, -0.00250548, 0.03507102]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1])
Multiply (28.022286359753654+0.128j) and 0.9522238003557777
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([0.5505, 0.6374, 0.1605])
Multiply 6.283185307179586 and 1.3484
Multiply (26.683488012142497+0.12188464644553955j) and (-0.5796225614451026+0.8148850754945867j)
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163],
[-0.00122291, 0.00518347, -0.00250548],
[ 0.00592163, -0.00250548, 0.03507102]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.01145877, -0.00891187, 0.04349813]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1])
Multiply (28.022286359753654+0.128j) and 0.9381280943508415
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([-0.0505, 1.1374, -0.1605])
Multiply 6.283185307179586 and 0.9264
Multiply (26.288494102029276+0.12008039607690772j) and (0.8949655099049149-0.4461353338177058j)
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([1., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163],
[-0.00122291, 0.00518347, -0.00250548],
[ 0.00592163, -0.00250548, 0.03507102]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([0.00901295, 0.00145508, 0.03848716]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1])
Multiply (28.022286359753654+0.128j) and 0.9522238003557777
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([-0.5505, -0.6374, -0.1605])
Multiply 6.283185307179586 and -1.3484
Multiply (26.683488012142497+0.12188464644553955j) and (-0.5796225614451026-0.8148850754945867j)
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([-1., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163],
[-0.00122291, 0.00518347, -0.00250548],
[ 0.00592163, -0.00250548, 0.03507102]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.01145877, 0.00891187, -0.04349813]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1])
Multiply (28.022286359753654+0.128j) and 0.9381280943508415
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([ 1.0505, -0.1374, 0.1605])
Multiply 6.283185307179586 and 1.0736
Multiply (26.288494102029276+0.12008039607690772j) and (0.8949655099049146+0.4461353338177062j)
_atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
Multiply 4.0 and 1.0
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038]
_atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002]
_atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109]
_atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912]
_atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257]
_atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191]
_atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236]
_atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081]
_atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997]
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
_atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j]
Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)]
Multiply 4.0 and (7.0055715899384134+0.032j)
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([-1., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04],
[-8.11221020e-19, 5.18347468e-03, -1.89944434e-18],
[ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1])
Multiply (28.022286359753654+0.128j) and 0.9633466116313109
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([0.4009, 0.5162, 0.229 ])
Multiply 6.283185307179586 and 1.1461000000000001
Multiply (26.995174614830983+0.12330836628880779j) and (0.6074312988461205+0.7943722157667117j)
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 1., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04],
[-8.11221020e-19, 5.18347468e-03, -1.89944434e-18],
[ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.00507643, -0.00518347, 0.0270821 ]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1])
Multiply (28.022286359753654+0.128j) and 0.9633466116313109
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ])
Multiply 6.283185307179586 and 0.8863
Multiply (26.995174614830983+0.12330836628880779j) and (0.755487675046343-0.6551628597937091j)
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([1., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04],
[-8.11221020e-19, 5.18347468e-03, -1.89944434e-18],
[ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([0.00507643, 0.00518347, 0.0270821 ]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1])
Multiply (28.022286359753654+0.128j) and 0.9633466116313109
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([-0.4009, -0.5162, -0.229 ])
Multiply 6.283185307179586 and -1.1461000000000001
Multiply (26.995174614830983+0.12330836628880779j) and (0.6074312988461205-0.7943722157667117j)
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([-1., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04],
[-8.11221020e-19, 5.18347468e-03, -1.89944434e-18],
[ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00507643, 0.00518347, -0.0270821 ]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1])
Multiply (28.022286359753654+0.128j) and 0.9633466116313109
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ])
Multiply 6.283185307179586 and 1.1137000000000001
Multiply (26.995174614830983+0.12330836628880779j) and (0.7554876750463427+0.6551628597937094j)
_atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
Multiply 4.0 and 1.0
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038]
_atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002]
_atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109]
_atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912]
_atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257]
_atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191]
_atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236]
_atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081]
_atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997]
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
_atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j]
Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)]
Multiply 4.0 and (7.0055715899384134+0.032j)
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([-1., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996],
[-0.00045859, 0.00518347, -0.00250548],
[ 0.00626996, -0.00250548, 0.05219872]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1])
Multiply (28.022286359753654+0.128j) and 0.9334169705230049
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([0.2501, 0.5707, 0.6014])
Multiply 6.283185307179586 and 1.4222000000000001
Multiply (26.156477641049378+0.11947737222694463j) and (-0.8828820336562603+0.4695948409501387j)
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 1., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996],
[-0.00045859, 0.00518347, -0.00250548],
[ 0.00626996, -0.00250548, 0.05219872]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.01163785, -0.00814755, 0.06097417]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1])
Multiply (28.022286359753654+0.128j) and 0.9224154421721962
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([ 0.2499, 1.0707, -0.6014])
Multiply 6.283185307179586 and 0.7192
Multiply (25.848189663208068+0.11806917659804111j) and (-0.192316440849983-0.9813329641761734j)
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([1., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996],
[-0.00045859, 0.00518347, -0.00250548],
[ 0.00626996, -0.00250548, 0.05219872]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([0.01072066, 0.0022194 , 0.0559632 ]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1])
Multiply (28.022286359753654+0.128j) and 0.9334169705230049
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([-0.2501, -0.5707, -0.6014])
Multiply 6.283185307179586 and -1.4222000000000001
Multiply (26.156477641049378+0.11947737222694463j) and (-0.8828820336562603-0.4695948409501387j)
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([-1., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996],
[-0.00045859, 0.00518347, -0.00250548],
[ 0.00626996, -0.00250548, 0.05219872]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.01163785, 0.00814755, -0.06097417]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1])
Multiply (28.022286359753654+0.128j) and 0.9224154421721962
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([ 0.7501, -0.0707, 0.6014])
Multiply 6.283185307179586 and 1.2808000000000002
Multiply (25.848189663208068+0.11806917659804111j) and (-0.19231644084998428+0.9813329641761732j)
_atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
Multiply 4.0 and 1.0
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038]
_atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002]
_atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109]
_atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912]
_atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257]
_atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191]
_atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236]
_atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081]
_atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997]
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
_atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j]
Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)]
Multiply 4.0 and (4.815547239854071+0.009j)
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([-1., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166],
[ 0. , 0.0056547 , -0.0014317 ],
[ 0.00174166, -0.0014317 , 0.01875892]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1])
Multiply (19.262188959416285+0.036j) and 0.9712231909188231
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([0.417 , 0.693 , 0.4954])
Multiply 6.283185307179586 and 1.6054
Multiply (18.70788462524561+0.03496403487307763j) and (-0.7886121150354395-0.6148909919809614j)
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 1., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166],
[ 0. , 0.0056547 , -0.0014317 ],
[ 0.00174166, -0.0014317 , 0.01875892]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.00590712, -0.0070864 , 0.02193228]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1])
Multiply (19.262188959416285+0.036j) and 0.965677067624235
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([ 0.083 , 1.193 , -0.4954])
Multiply 6.283185307179586 and 0.7806
Multiply (18.601054150353033+0.03476437443447246j) and (0.1910831099551943-0.9815738612503142j)
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([1., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166],
[ 0. , 0.0056547 , -0.0014317 ],
[ 0.00174166, -0.0014317 , 0.01875892]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([0.00590712, 0.00422299, 0.01906887]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1])
Multiply (19.262188959416285+0.036j) and 0.9712231909188231
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([-0.417 , -0.693 , -0.4954])
Multiply 6.283185307179586 and -1.6054
Multiply (18.70788462524561+0.03496403487307763j) and (-0.7886121150354395+0.6148909919809614j)
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([-1., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166],
[ 0. , 0.0056547 , -0.0014317 ],
[ 0.00174166, -0.0014317 , 0.01875892]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00590712, 0.0070864 , -0.02193228]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1])
Multiply (19.262188959416285+0.036j) and 0.965677067624235
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([ 0.917 , -0.193 , 0.4954])
Multiply 6.283185307179586 and 1.2194
Multiply (18.601054150353033+0.03476437443447246j) and (0.19108310995519479+0.9815738612503141j)
_atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
Multiply 4.0 and 1.0
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038]
_atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002]
_atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109]
_atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912]
_atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257]
_atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191]
_atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236]
_atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081]
_atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997]
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
_atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j]
Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)]
Multiply 4.0 and (4.815547239854071+0.009j)
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([-1., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499],
[ 0.00045859, 0.0050264 , -0.00250548],
[ 0.00104499, -0.00250548, 0.02854618]])
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Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1])
Multiply (19.262188959416285+0.036j) and 0.9650402414561352
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([0.3145, 0.6704, 0.6425])
Multiply 6.283185307179586 and 1.6274
Multiply (18.588787484368794+0.034741448692420865j) and (-0.6963638712552319-0.7176889011336506j)
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
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[ 0.00045859, 0.0050264 , -0.00250548],
[ 0.00104499, -0.00250548, 0.02854618]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.0046031 , -0.00707329, 0.03209665]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1])
Multiply (19.262188959416285+0.036j) and 0.9571711735006313
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([ 0.1855, 1.1704, -0.6425])
Multiply 6.283185307179586 and 0.7133999999999999
Multiply (18.43721201047539+0.034458162246022724j) and (-0.22794303831220783-0.9736744688472628j)
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([1., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499],
[ 0.00045859, 0.0050264 , -0.00250548],
[ 0.00104499, -0.00250548, 0.02854618]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([0.00552028, 0.00297951, 0.02708569]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1])
Multiply (19.262188959416285+0.036j) and 0.9650402414561352
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([-0.3145, -0.6704, -0.6425])
Multiply 6.283185307179586 and -1.6274
Multiply (18.588787484368794+0.034741448692420865j) and (-0.6963638712552319+0.7176889011336506j)
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([-1., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499],
[ 0.00045859, 0.0050264 , -0.00250548],
[ 0.00104499, -0.00250548, 0.02854618]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.0046031 , 0.00707329, -0.03209665]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1])
Multiply (19.262188959416285+0.036j) and 0.9571711735006313
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([ 0.8145, -0.1704, 0.6425])
Multiply 6.283185307179586 and 1.2866
Multiply (18.43721201047539+0.034458162246022724j) and (-0.2279430383122065+0.9736744688472632j)
_atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
Multiply 4.0 and 1.0
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038]
_atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002]
_atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109]
_atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912]
_atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257]
_atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191]
_atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236]
_atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081]
_atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997]
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
_atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j]
Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)]
Multiply 4.0 and (4.815547239854071+0.009j)
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499],
[ 0.00168151, 0.00644007, -0.00357926],
[ 0.00104499, -0.00357926, 0.02854618]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1])
Multiply (19.262188959416285+0.036j) and 0.9609561941448496
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([0.2789, 0.7488, 0.8378])
Multiply 6.283185307179586 and 1.8655
Multiply (18.510119793339612+0.034594422989214585j) and (0.6636651414324576-0.7480297989033833j)
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499],
[ 0.00168151, 0.00644007, -0.00357926],
[ 0.00104499, -0.00357926, 0.02854618]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.00590921, -0.00833783, 0.03317043]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1])
Multiply (19.262188959416285+0.036j) and 0.9536891756048913
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([ 0.2211, 1.2488, -0.8378])
Multiply 6.283185307179586 and 0.6321000000000002
Multiply (18.370141109051357+0.03433281032177608j) and (-0.6748692816878812-0.7379372958687502j)
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499],
[ 0.00168151, 0.00644007, -0.00357926],
[ 0.00104499, -0.00357926, 0.02854618]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([0.00927223, 0.00454232, 0.02601191]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1])
Multiply (19.262188959416285+0.036j) and 0.9609561941448496
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([-0.2789, -0.7488, -0.8378])
Multiply 6.283185307179586 and -1.8655
Multiply (18.510119793339612+0.034594422989214585j) and (0.6636651414324576+0.7480297989033833j)
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499],
[ 0.00168151, 0.00644007, -0.00357926],
[ 0.00104499, -0.00357926, 0.02854618]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00590921, 0.00833783, -0.03317043]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1])
Multiply (19.262188959416285+0.036j) and 0.9536891756048913
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([ 0.7789, -0.2488, 0.8378])
Multiply 6.283185307179586 and 1.3679
Multiply (18.370141109051357+0.03433281032177608j) and (-0.6748692816878811+0.7379372958687502j)
_atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
Multiply 4.0 and 1.0
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038]
_atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002]
_atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109]
_atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912]
_atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257]
_atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191]
_atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236]
_atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081]
_atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997]
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
_atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j]
Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)]
Multiply 4.0 and (4.815547239854071+0.009j)
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999],
[ 0.0021401 , 0.00534055, -0.00357926],
[-0.00208999, -0.00357926, 0.03670223]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1])
Multiply (19.262188959416285+0.036j) and 0.9574668627857501
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([0.3417, 0.8529, 0.8859])
Multiply 6.283185307179586 and 2.0805
Multiply (18.442907633358622+0.034468807060287j) and (0.8747888843334536+0.4845042908443964j)
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999],
[ 0.0021401 , 0.00534055, -0.00357926],
[-0.00208999, -0.00357926, 0.03670223]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.0042496 , -0.00677971, 0.0381915 ]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1])
Multiply (19.262188959416285+0.036j) and 0.9519708993087251
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([ 0.1583, 1.3529, -0.8859])
Multiply 6.283185307179586 and 0.6253000000000001
Multiply (18.337043346350118+0.0342709523751141j) and (-0.7057726608992066-0.7084383890835204j)
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999],
[ 0.0021401 , 0.00534055, -0.00357926],
[-0.00208999, -0.00357926, 0.03670223]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([0.0085298 , 0.00390139, 0.03103298]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1])
Multiply (19.262188959416285+0.036j) and 0.9574668627857501
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([-0.3417, -0.8529, -0.8859])
Multiply 6.283185307179586 and -2.0805
Multiply (18.442907633358622+0.034468807060287j) and (0.8747888843334536-0.4845042908443964j)
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999],
[ 0.0021401 , 0.00534055, -0.00357926],
[-0.00208999, -0.00357926, 0.03670223]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.0042496 , 0.00677971, -0.0381915 ]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1])
Multiply (19.262188959416285+0.036j) and 0.9519708993087251
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([ 0.8417, -0.3529, 0.8859])
Multiply 6.283185307179586 and 1.3747
Multiply (18.337043346350118+0.0342709523751141j) and (-0.7057726608992063+0.7084383890835207j)
_atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
Multiply 4.0 and 1.0
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038]
_atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002]
_atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109]
_atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912]
_atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257]
_atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191]
_atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236]
_atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081]
_atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997]
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
_atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j]
Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)]
Multiply 4.0 and (4.815547239854071+0.009j)
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666],
[ 0.00168151, 0.00659715, -0.00357926],
[-0.00069666, -0.00357926, 0.02854618]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1])
Multiply (19.262188959416285+0.036j) and 0.9622950399164023
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([0.4445, 0.8778, 0.7425])
Multiply 6.283185307179586 and 2.0648
Multiply (18.535908893578778+0.03464262143699048j) and (0.9182529716809622+0.39599429288700866j)
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666],
[ 0.00168151, 0.00659715, -0.00357926],
[-0.00069666, -0.00357926, 0.02854618]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.00610152, -0.0084949 , 0.03142877]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1])
Multiply (19.262188959416285+0.036j) and 0.9550178966516093
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([ 0.0555, 1.3778, -0.7425])
Multiply 6.283185307179586 and 0.6908
Multiply (18.39573518492759+0.03438064427945793j) and (-0.36344635545896103-0.9316151279920257j)
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666],
[ 0.00168151, 0.00659715, -0.00357926],
[-0.00069666, -0.00357926, 0.02854618]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([0.00946453, 0.0046994 , 0.02427025]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1])
Multiply (19.262188959416285+0.036j) and 0.9622950399164023
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([-0.4445, -0.8778, -0.7425])
Multiply 6.283185307179586 and -2.0648
Multiply (18.535908893578778+0.03464262143699048j) and (0.9182529716809622-0.39599429288700866j)
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666],
[ 0.00168151, 0.00659715, -0.00357926],
[-0.00069666, -0.00357926, 0.02854618]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00610152, 0.0084949 , -0.03142877]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1])
Multiply (19.262188959416285+0.036j) and 0.9550178966516093
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([ 0.9445, -0.3778, 0.7425])
Multiply 6.283185307179586 and 1.3092000000000001
Multiply (18.39573518492759+0.03438064427945793j) and (-0.3634463554589606+0.931615127992026j)
_atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
Multiply 4.0 and 1.0
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038]
_atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002]
_atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109]
_atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912]
_atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257]
_atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191]
_atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236]
_atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081]
_atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997]
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
_atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j]
Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)]
Multiply 4.0 and (4.815547239854071+0.009j)
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
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Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666],
[ 0.00045859, 0.00408395, -0.00178963],
[-0.00069666, -0.00178963, 0.03588662]])
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Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1])
Multiply (19.262188959416285+0.036j) and 0.9584279443757461
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([0.4797, 0.7975, 0.5487])
Multiply 6.283185307179586 and 1.8259
Multiply (18.461420168550543+0.034503405997526854j) and (0.4590217373521847-0.8884250360262153j)
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666],
[ 0.00045859, 0.00408395, -0.00178963],
[-0.00069666, -0.00178963, 0.03588662]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.00539047, -0.00541499, 0.03697959]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1])
Multiply (19.262188959416285+0.036j) and 0.9533386884258273
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([ 0.0203, 1.2975, -0.5487])
Multiply 6.283185307179586 and 0.7690999999999999
Multiply (18.36338995878037+0.034320192783329775j) and (0.11972098308426342-0.99280757763493j)
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666],
[ 0.00045859, 0.00408395, -0.00178963],
[-0.00069666, -0.00178963, 0.03588662]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([0.00630766, 0.00275291, 0.03340033]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1])
Multiply (19.262188959416285+0.036j) and 0.9584279443757461
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([-0.4797, -0.7975, -0.5487])
Multiply 6.283185307179586 and -1.8259
Multiply (18.461420168550543+0.034503405997526854j) and (0.4590217373521847+0.8884250360262153j)
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666],
[ 0.00045859, 0.00408395, -0.00178963],
[-0.00069666, -0.00178963, 0.03588662]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00539047, 0.00541499, -0.03697959]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1])
Multiply (19.262188959416285+0.036j) and 0.9533386884258273
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([ 0.9797, -0.2975, 0.5487])
Multiply 6.283185307179586 and 1.2309
Multiply (18.36338995878037+0.034320192783329775j) and (0.1197209830842639+0.9928075776349299j)
_atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0]
_atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
Multiply 4.0 and 1.0
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']
_atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038]
_atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002]
_atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109]
_atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912]
_atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257]
_atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191]
_atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236]
_atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081]
_atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997]
_atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]]
_atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j]
Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)]
Multiply 4.0 and (4.815547239854071+0.009j)
names in cat = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T']
_space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z']
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([-1., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999],
[ 0.00076432, 0.0043981 , -0.00071585],
[ 0.00208999, -0.00071585, 0.02528376]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])
Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1])
Multiply (19.262188959416285+0.036j) and 0.9624501586797809
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([0.4549, 0.6092, 0.2873])
Multiply 6.283185307179586 and 1.3514
Multiply (18.53889682051013+0.03464820571247211j) and (-0.5948789050974785+0.803815332193922j)
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999],
[ 0.00076432, 0.0043981 , -0.00071585],
[ 0.00208999, -0.00071585, 0.02528376]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([ 0.00563989, -0.00434963, 0.0280896 ]) and array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1])
Multiply (19.262188959416285+0.036j) and 0.9626367734104639
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., 1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([ 0.0451, 1.1092, -0.2873])
Multiply 6.283185307179586 and 0.8669999999999999
Multiply (18.542491428715156+0.0346549238427767j) and (0.6706855765367196-0.7417417727387396j)
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([1., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999],
[ 0.00076432, 0.0043981 , -0.00071585],
[ 0.00208999, -0.00071585, 0.02528376]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([0.00716854, 0.00444657, 0.02665789]) and array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]])
Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1])
Multiply (19.262188959416285+0.036j) and 0.9624501586797809
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[-1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([-0.4549, -0.6092, -0.2873])
Multiply 6.283185307179586 and -1.3514
Multiply (18.53889682051013+0.03464820571247211j) and (-0.5948789050974785-0.803815332193922j)
Multiply -1 and array([1, 1, 1])
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
_atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]
Multiply array([-1., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999],
[ 0.00076432, 0.0043981 , -0.00071585],
[ 0.00208999, -0.00071585, 0.02528376]])
_space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
Multiply array([-0.00563989, 0.00434963, -0.0280896 ]) and array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]])
Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1])
Multiply (19.262188959416285+0.036j) and 0.9626367734104639
_space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]
_atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]
Multiply array([[ 1., 0., 0.],
[ 0., -1., 0.],
[ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873])
_space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]]
Multiply array([1, 1, 1]) and array([ 0.9549, -0.1092, 0.2873])
Multiply 6.283185307179586 and 1.133
Multiply (18.542491428715156+0.0346549238427767j) and (0.6706855765367199+0.7417417727387393j)
_space_group.multiplicity: is_value True provide_value True value 4
Adding _refln.f_complex, found pre-existing names: ['_refln.hkl', '_refln.index_l', '_refln.f_meas', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_refln.index_h', '_refln.index_k']
_refln.hkl: is_value False provide_value False value [[0, 0, 3], [0, 1, 1], [1, 1, 1]]
_refln.f_complex: is_value True provide_value True value [(-24.483011935688957-0.14531513873147306j), (-32.10013070476692-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)]
Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.rt'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table', '_refln.f_complex']}
Set _refln.f_complex to derived value [(-24.483011935688957-0.14531513873147306j), (-32.10013070476692-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)]
Function passed variables (-24.483011935688957-0.14531513873147306j)
Function passed variables (-32.10013070476692-0.022105624142555236j)
Function passed variables (6.968572973478574+0.03567944175180271j)
expected failure
testCatKey (TestPyCIFRW.DicStructureTestCase)
Test that we get a complete list of keys for child categories ... Adding _refln.f_calc, found pre-existing names: ['_refln.hkl', '_refln.index_l', '_refln.f_meas', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_refln.index_h', '_refln.index_k']
_refln.hkl: is_value False provide_value False value [[0, 0, 3], [0, 1, 1], [1, 1, 1]]
_refln.f_calc: is_value True provide_value False value [24.483443179680272, 32.100138316239985, 6.968664313142063]
Turning [24.483443179680272, 32.100138316239985, 6.968664313142063] into string
Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.rt'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table', '_refln.f_complex', '_refln.f_calc']}
Set _refln.F_calc to derived value [24.483443179680272, 32.100138316239985, 6.968664313142063]
Result: [24.483443179680272, 32.100138316239985, 6.968664313142063] Target: ['23.993', '32.058', '6.604']
CIF_CORE3.0.06 is a DDLm dictionary
Import mode All applied to following frames
['_reflns.limit_k_min', '_geom_torsion.atom_site_label_3', '_geom_angle.atom_site_label_3', '_cell_measurement_refln.index_l', '_atom_type.radius_bond', '_atom_site.label_component_2', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_31', '_diffrn_orient_refln.index_h', '_diffrn_reflns_transf_matrix.33', '_atom_site.label_component_6', '_atom_type_scat.cromer_mann_a4', '_geom_angle.site_symmetry_2', '_geom_bond.site_symmetry_2', '_atom_site_aniso.u_23', '_diffrn_reflns.limit_h_min', '_atom_sites_fract_transform.mat_21', '_geom_hbond.site_symmetry_d', '_atom_site.fract_x', '_atom_sites_cartn_transform.mat_23', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns_transf_matrix.12', '_atom_site.label', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_c', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.u_23_su', '_cell.angle_beta_su', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_33', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_orient_refln.angle_psi', '_atom_type.atomic_number', '_atom_site_aniso.b_13', '_atom_sites_cartn_transform.mat_31', '_display_colour.hue', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.32', '_diffrn_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_type.electron_count', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_1', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_12', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_refln.index_k', '_geom_torsion.site_symmetry_4', '_cell.angle_alpha_su', '_diffrn_refln.angle_theta', '_space_group.name_schoenflies', '_exptl_crystal_appearance.hue', '_atom_type_scat.dispersion_real_cu', '_display_colour.red', '_atom_site_aniso.u_12', '_atom_sites_fract_transform.mat_33', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_y', '_diffrn_orient_refln.angle_kappa', '_atom_site.cartn_z', '_diffrn_refln.counts_peak', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_12', '_exptl_crystal_face.index_k', '_atom_site.label_component_5', '_geom_hbond.site_symmetry_h', '_atom_sites_cartn_transform.mat_11', '_cell.angle_gamma', '_geom_torsion.site_symmetry_2', '_cell.angle_gamma_su', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.11', '_cell.length_a_su', '_diffrn_refln.angle_chi', '_geom_contact.atom_site_label_2', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_x', '_diffrn_refln.angle_psi', '_diffrn_refln.angle_phi', '_exptl_crystal_face.diffr_phi', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_33_su', '_reflns.limit_l_min', '_diffrn_reflns.limit_k_min', '_geom_angle.site_symmetry_1', '_diffrn_refln.index_k', '_reflns.limit_h_min', '_diffrn_orient_refln.index_l', '_reflns.limit_h_max', '_cell.length_c', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_0', '_geom_contact.atom_site_label_1', '_cell_measurement_refln.index_k', '_atom_site_aniso.b_23', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a3', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_22', '_cell.length_a', '_atom_site_aniso.u_22_su', '_display_colour.green', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.mat_11', '_diffrn_reflns_transf_matrix.31', '_atom_site.fract_y_su', '_atom_site_aniso.u_13_su', '_atom_site.label_component_4', '_cell.angle_alpha', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_22_su', '_atom_type.display_colour', '_atom_site_aniso.b_33_su', '_atom_site.cartn_y_su', '_diffrn_refln.counts_total', '_atom_sites_cartn_transform.vec_3', '_atom_sites_fract_transform.mat_32', '_refln.index_l', '_diffrn_orient_refln.angle_chi', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.21', '_geom_hbond.atom_site_label_a', '_diffrn_source.target', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.mat_32', '_cell_measurement_refln.index_h', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_bg_2', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_model_site.display_colour', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c1', '_atom_site.cartn_x_su', '_atom_site.fract_z', '_exptl_crystal_face.diffr_chi', '_diffrn_orient_matrix.ub_33', '_diffrn_orient_matrix.ub_21', '_geom_torsion.atom_site_label_2', '_diffrn_orient_matrix.ub_13', '_model_site.symop', '_atom_site_aniso.b_22', '_cell.length_b', '_space_group.name_h-m_ref', '_geom_angle.site_symmetry_3', '_diffrn_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.index_h', '_diffrn_orient_matrix.ub_12', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site_aniso.b_11_su', '_cell.length_c_su', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_11', '_geom_torsion.site_symmetry_1', '_atom_sites_fract_transform.vec_1', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_h_max', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.diffr_kappa', '_exptl_crystal_face.index_l', '_atom_sites_cartn_transform.mat_33', '_atom_site.cartn_z_su', '_atom_site_aniso.u_22', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_x_su', '_atom_type_scat.cromer_mann_b1', '_geom_bond.site_symmetry_1', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.b_23_su', '_geom_torsion.atom_site_label_4', '_diffrn_standard_refln.index_k', '_atom_type_scat.hi_ang_fox_c3', '_atom_type_scat.dispersion_imag_mo', '_cell.length_b_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_reflns_transf_matrix.22', '_geom_hbond.atom_site_label_h', '_reflns.limit_k_max', '_refln.index_h', '_exptl_crystal_face.diffr_psi', '_reflns.limit_l_max', '_atom_site_aniso.u_12_su', '_atom_site_aniso.b_12', '_refln.index_k', '_geom_angle.atom_site_label_1', '_atom_type.atomic_mass', '_diffrn_refln.index_l', '_atom_site_aniso.b_12_su', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.hi_ang_fox_c0']
TEMPL_ATTR1.4.08 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_attr.cif to cached dictionaries
COM_VAL1.4.05 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_enum.cif to cached dictionaries
Loopable cats:['geom_torsion', 'diffrn_standard_refln', 'audit_author', 'diffrn_radiation_wavelength', 'atom_type', 'journal_index', 'space_group_symop', 'publ_contact_author', 'diffrn_reflns_class', 'citation_author', 'valence_param', 'geom_contact', 'citation', 'geom_bond', 'diffrn_orient_refln', 'model_site', 'publ_author', 'space_group_wyckoff', 'diffrn_attenuator', 'publ_body', 'valence_ref', 'space_group_generator', 'chemical_conn_bond', 'reflns_class', 'atom_site_aniso', 'atom_type_scat', 'geom_hbond', 'audit_link', 'display_colour', 'refine_ls_class', 'atom_site', 'diffrn_refln', 'citation_editor', 'exptl_crystal_face', 'reflns_scale', 'audit_contact_author', 'chemical_conn_atom', 'diffrn_scale_group', 'geom_angle', 'refln', 'publ_manuscript_incl_extra', 'cell_measurement_refln', 'reflns_shell']
Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']}
Expansion cat/obj values: {('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su']}
Keys for categories{'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_author': [['_audit_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'space_group_symop': [['_space_group_symop.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'valence_param': [['_valence_param.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation': [['_citation.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'publ_author': [['_publ_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_body': [['_publ_body.label']], 'valence_ref': [['_valence_ref.id']], 'space_group_generator': [['_space_group_generator.key']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_link': [['_audit_link.block_code']], 'display_colour': [['_display_colour.hue']], 'refine_ls_class': [['_refine_ls_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'audit_contact_author': [['_audit_contact_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']]}
Doing full dictionary initialisation
Target id: geom_torsion
Syntax error at position 1410, line 55073 token =, value =
Surrounding text: .atom_site_label_1 = m1.label
.atom_site_label_2 *= m2.label
.atom_site_label_3 = m3.label
Syntax error in method for geom_torsion; leaving as is
("<class 'SyntaxError'>", 'SyntaxError()')
File "/<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel
meth_ast = parser.parse(drel_expr+"\n",lexer=lexer)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse
return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack
tok = call_errorfunc(self.errorfunc, errtoken, self)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc
r = errorfunc(token)
File "/<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error
raise SyntaxError
None
Target id: _cell.orthogonal_matrix
Found explicit loop category alias: c for cell
Target id: _cell.reciprocal_length_b
Target id: _display_colour.rgb
Found explicit loop category alias: c for display_colour
Target id: _cell.vector_a
Target id: _geom_hbond.distance_ha
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _cell.reciprocal_vector_c
Found explicit loop category alias: c for cell
Target id: _space_group_symop.r
Target id: _refln.b_calc
Target id: _geom_hbond.angle_dha
Found explicit loop category alias: a for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _atom_sites_fract_transform.matrix
Found explicit loop category alias: a for atom_sites_fract_transform
Target id: _atom_site.type_symbol
Target id: atom_type
WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods)
typelist = list()
__pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_1', '_atom_site.restraints', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_23_su', '_atom_site.B_iso_or_equiv', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.label_component_2', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site.label_component_4', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_y', '_atom_site.Cartn_z_su', '_atom_site.type_symbol', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.label', '_atom_site.label_component_5', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.fract_xyz', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11_su', '_atom_site.description', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.occupancy_su', '_atom_site.disorder_assembly', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11', '_atom_site.constraints', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_22_su', '_atom_site.site_symmetry_order', '_atom_site.attached_hydrogens', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.occupancy', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_atom_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile)
if type not in typelist:
typelist = drel_runtime.aug_append(typelist,type)
for type in copy(typelist):
__dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]})
__dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']})
Target id: _space_group_symop.seitz_matrix
Target id: _atom_sites_cartn_transform.mat_23
Target id: _atom_type.radius_contact
Target id: _diffrn_orient_matrix.ubij
Found explicit loop category alias: o for diffrn_orient_matrix
Target id: _diffrn_orient_refln.hkl
Found explicit loop category alias: a for diffrn_orient_refln
Target id: _cell.vector_c
Target id: _cell.convert_uiso_to_uij
Found explicit loop category alias: c for cell
Target id: _geom_hbond.distance_da
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refln.hkl
Found explicit loop category alias: r for refln
Target id: _diffrn_reflns_transf_matrix.tij
Found explicit loop category alias: t for diffrn_reflns_transf_matrix
Target id: _diffrn_reflns.limit_max
Found explicit loop category alias: t for diffrn_reflns
Target id: _atom_sites_cartn_transform.mat_31
Target id: _refln.d_spacing
Target id: _refln.intensity_calc
Target id: _cell.reciprocal_angle_alpha
Found explicit loop category alias: c for cell
Target id: _refln.b_meas
Target id: _cell.vector_b
Target id: geom_contact
WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods)
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr'])
rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for __pi2 in __loop_range2:
if ciffile["_model_site.symop"][__pi2]!='1_555':
continue
radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2])
radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2])
label = ciffile["_model_site.label"][__pi2]
__pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_space_group_symop.id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range3 = range(len(ciffile[__pycitems[0]]))
for ns in __loop_range3:
axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns])
for i in range(drel_runtime.drel_dot(-1,2),2+1,1):
for j in range(drel_runtime.drel_dot(-1,2),2+1,1):
for k in range(drel_runtime.drel_dot(-1,2),2+1,1):
tran = list( StarList([i,j,k]))
bxyz = drel_runtime.drel_add(axyz,tran)
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz)
d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1]))
if d<radb or d>radc:
continue
__dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]})
__dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]})
__dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]})
__dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]})
__dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]})
Target id: _atom_type_scat.cromer_mann_coeffs
Found explicit loop category alias: t for atom_type_scat
Target id: _atom_sites_fract_transform.vector
Found explicit loop category alias: t for atom_sites_fract_transform
Target id: _exptl_crystal.colour
Target id: geom_bond
WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods)
dmin = ciffile['_geom.bond_distance_min']
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for i in __loop_range1:
rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for j in __loop_range2:
if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]:
continue
d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j]))
if d<dmin or d>(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])):
continue
__dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]})
__dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]})
__dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]})
__dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]})
__dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]})
Target id: _atom_type.key
Target id: model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Found category used as item tag: subscribing
Set sub_subject to atom_type
WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods)
atomlist = list()
__pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_1', '_atom_site.restraints', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_23_su', '_atom_site.B_iso_or_equiv', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.label_component_2', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site.label_component_4', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_y', '_atom_site.Cartn_z_su', '_atom_site.type_symbol', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.label', '_atom_site.label_component_5', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.fract_xyz', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11_su', '_atom_site.description', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.occupancy_su', '_atom_site.disorder_assembly', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11', '_atom_site.constraints', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_22_su', '_atom_site.site_symmetry_order', '_atom_site.attached_hydrogens', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.occupancy', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_atom_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
axyz = ciffile["_atom_site.fract_xyz"][__pi1]
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz)
radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond')
radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact')
ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"])
atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0]))
molelist = list()
dmin = ciffile['_geom.bond_distance_min']
m = 0
n = 0
for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist):
if m1!=0:
continue
m = drel_runtime.aug_add(m,1)
n = drel_runtime.aug_add(n,1)
molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m]))
atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m]))
while True:
connect = "no"
for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist):
if m2!=m:
continue
for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist):
dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_space_group_symop.id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for ns in __loop_range2:
axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns])
bxyz,tran = Closest( axyz,a2,ciffile)
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz)
d = numpy.linalg.norm( numpy.subtract(cxyz,c2))
if d>dmin and d<dmax:
ls = list( [ls3[0],Symop( drel_runtime.drel_add(ns,1),tran,ciffile)])
if ls not in drel_runtime.drel_strip( molelist,0):
n = drel_runtime.aug_add(n,1)
molelist = drel_runtime.aug_append(molelist,StarList([ls,bxyz,cxyz,rb3,rc3,n,m]))
atomlist = drel_runtime.aug_remove(atomlist,StarList([ls3,a3,c3,rb3,rc3,m]))
connect = "yes"
if connect=="no":
break
for ls,ax,cx,rb,rc,n,m in copy(molelist):
__dreltarget.update({'_model_site.label':__dreltarget.get('_model_site.label',[])+[ls[0]]})
__dreltarget.update({'_model_site.symop':__dreltarget.get('_model_site.symop',[])+[ls[1]]})
__dreltarget.update({'_model_site.fract_xyz':__dreltarget.get('_model_site.fract_xyz',[])+[ax]})
__dreltarget.update({'_model_site.Cartn_xyz':__dreltarget.get('_model_site.Cartn_xyz',[])+[cx]})
__dreltarget.update({'_model_site.radius_bond':__dreltarget.get('_model_site.radius_bond',[])+[rb]})
__dreltarget.update({'_model_site.radius_contact':__dreltarget.get('_model_site.radius_contact',[])+[rc]})
__dreltarget.update({'_model_site.index':__dreltarget.get('_model_site.index',[])+[n]})
__dreltarget.update({'_model_site.mole_index':__dreltarget.get('_model_site.mole_index',[])+[m]})
Target id: _atom_type.number_in_cell
Found explicit loop category alias: t for atom_type
Target id: _cell.reciprocal_length_a
Target id: _atom_type_scat.hi_ang_fox_coeffs
Found explicit loop category alias: t for atom_type_scat
Target id: _cell.reciprocal_angle_gamma
Found explicit loop category alias: c for cell
Target id: _atom_sites_cartn_transform.mat_12
Target id: _atom_sites_cartn_transform.matrix
Target id: _atom_sites_cartn_transform.mat_11
Target id: _refine_ls.r_factor_all
Target id: _atom_site_aniso.matrix_b
Found explicit loop category alias: a for atom_site_aniso
Target id: _space_group.crystal_system
Target id: _atom_type_scat.dispersion_real
Found explicit loop category alias: q for atom_type_scat
Target id: _geom_hbond.distance_dh
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _model_site.adp_matrix_beta
Found explicit loop category alias: m for model_site
Set sub_subject to atom_site
Set sub_subject to space_group_symop
Target id: _refine_ls.f_calc_precision
Target id: _model_site.type_symbol
Target id: _cell.reciprocal_vector_b
Found explicit loop category alias: c for cell
Target id: _refln.f_calc
Target id: _cell.reciprocal_vector_a
Found explicit loop category alias: c for cell
Target id: _atom_site_aniso.type_symbol
Target id: _diffrn_reflns.limit_min
Found explicit loop category alias: t for diffrn_reflns
Target id: _geom_angle.value
Found explicit loop category alias: a for geom_angle
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _model_site.cartn_xyz
Found explicit loop category alias: m for model_site
Target id: _atom_sites_cartn_transform.mat_21
Target id: _space_group_symop.t
Target id: _reflns.limit_min
Found explicit loop category alias: t for reflns
Target id: _cell.reciprocal_angle_beta
Found explicit loop category alias: c for cell
Target id: _refln.f_meas_su
Target id: _model_site.adp_eigen_system
Target id: _model_site.radius_bond
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Target id: _atom_site.fract_xyz
Found explicit loop category alias: a for atom_site
Target id: _refln.f_squared_calc
Target id: _cell_measurement_refln.hkl
Found explicit loop category alias: c for cell_measurement_refln
Target id: _atom_sites_cartn_transform.mat_13
Target id: _refine_diff.density_rms
Target id: _refln.f_meas
Target id: _atom_sites_cartn_transform.mat_32
Target id: _exptl_crystal_face.hkl
Found explicit loop category alias: f for exptl_crystal_face
Target id: _cell.reciprocal_metric_tensor
Found explicit loop category alias: c for cell
Target id: _atom_site_aniso.matrix_u
Found explicit loop category alias: a for atom_site_aniso
Target id: _space_group.multiplicity
Target id: _cell.atomic_mass
Target id: _refln.f_complex
Found explicit loop category alias: r for refln
Found category used as item tag: subscribing
Set sub_subject to atom_type_scat
Target id: _cell.reciprocal_orthogonal_matrix
Target id: _refln.a_meas
Target id: _refln.a_calc
Target id: _space_group_symop.id
Target id: _reflns_shell.d_res_limits
Found explicit loop category alias: s for reflns_shell
Target id: _atom_sites_cartn_transform.mat_22
Target id: _atom_type_scat.dispersion_imag
Found explicit loop category alias: q for atom_type_scat
Target id: _model_site.radius_contact
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Target id: _cell.reciprocal_length_c
Target id: _exptl_crystal.density_diffrn
Target id: _atom_site.cartn_xyz
Found explicit loop category alias: a for atom_site
Target id: _geom_contact.distance
Found explicit loop category alias: c for geom_contact
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refine_diff.density_min
Target id: _refln.form_factor_table
Found explicit loop category alias: r for refln
Target id: _refln.f_squared_meas
Target id: _atom_sites_cartn_transform.mat_33
Target id: _cell.convert_uij_to_betaij
Found explicit loop category alias: c for cell
Target id: _diffrn_refln.hkl
Found explicit loop category alias: a for diffrn_refln
Target id: geom_angle
WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods)
dmin = ciffile['_geom.bond_distance_min']
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for i in __loop_range1:
rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for j in __loop_range2:
if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]:
continue
v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i])
d1 = numpy.linalg.norm( v1)
if d1<dmin or d1>(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])):
continue
rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range3 = range(len(ciffile[__pycitems[0]]))
__loop_range3 = [a for a in __loop_range3 if a > j]
for k in __loop_range3:
if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]:
continue
v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i])
d2 = numpy.linalg.norm( v2)
if d2<dmin or d2>(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])):
continue
angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2)))))
__dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]})
__dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]})
__dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]})
__dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]})
__dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]})
__dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]})
__dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]})
__dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]})
Target id: _refln.sin_theta_over_lambda
Found explicit loop category alias: r for refln
Target id: _atom_type_scat.dispersion
Found explicit loop category alias: s for atom_type_scat
Target id: _cell.metric_tensor
Found explicit loop category alias: c for cell
Target id: _atom_sites_cartn_transform.vector
Target id: _model_site.fract_xyz
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refln.f_squared_meas_su
Target id: _reflns.limit_max
Found explicit loop category alias: t for reflns
Target id: _geom_bond.distance
Found explicit loop category alias: b for geom_bond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _atom_site.site_symmetry_multiplicity
Found explicit loop category alias: a for atom_site
Target id: _refine_diff.density_max
Target id: _exptl_crystal.f_000
Target id: _space_group_symop.rt
Target id: _refln.phase_calc
Target id: _diffrn_standard_refln.hkl
Found explicit loop category alias: d for diffrn_standard_refln
Target id: _atom_site.tensor_beta
Found explicit loop category alias: a for atom_site
Target id: _cell.volume
Found explicit loop category alias: c for cell
Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"]
Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }']
Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"]
Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }']
Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"]
ok
testCatObj (TestPyCIFRW.DicStructureTestCase)
Test that we can obtain a name by category/object specification ... Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }']
Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"]
WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods)
def AtomType (s,ciffile):
m = len( s)
n = 1
if m>1 and s[1] not in '0123456789':
n = 2
if m>2 and s[2] in '+-':
n = 3
if m>3 and s[3] in '+-':
n = 4
AtomType = s[0:n]
return AtomType
WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods)
def Closest (v,w,ciffile):
d = numpy.subtract(v,w)
t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d))
Closest = list( [drel_runtime.drel_add(v,t),t])
return Closest
WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods)
def Symop (n,t,ciffile):
d = drel_runtime.drel_add(t,5)
Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2]))
return Symop
Set sub_subject to space_group_symop
WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods)
def SymEquiv (c,x,ciffile):
s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop')
SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile))
return SymEquiv
WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods)
def SymKey (s,ciffile):
if s=='.':
n = 1
else:
n = int( s[0])
SymKey = n
return SymKey
WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods)
def SeitzFromJones (j,ciffile):
joneschrs = "123456xyz/,+- "
s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64')
axis = 0
sign = 1
inum = 0
for i in range(0,numpy.subtract(len( j),1)+1,1):
c = j[i]
if c not in joneschrs:
print( 'illegal char in symmetry xyz')
if c==' ':
continue
if c==',':
axis = drel_runtime.aug_add(axis,1)
inum = 0
sign = 1
elif c=='+':
sign = drel_runtime.drel_dot(+1,1)
elif c=='-':
sign = drel_runtime.drel_dot(-1,1)
elif c=='x':
s[axis,0] = sign
elif c=='y':
s[axis,1] = sign
elif c=='z':
s[axis,2] = sign
else:
if inum==0:
m = int( c)
if inum==1 and c!='/':
print( 'illegal num in symmetry xyz')
if inum==2:
n = int( c)
if n==5:
print( 'illegal translation in symmetry xyz')
s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1]
sign = 1
inum = drel_runtime.aug_add(inum,1)
SeitzFromJones = s
return SeitzFromJones
WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods)
def SymLat (s,ciffile):
if s[0]==' ':
v = StarList([5,5,5])
else:
v = StarList([int( s[2]),int( s[3]),int( s[4])])
SymLat = numpy.subtract(v,5)
return SymLat
CIF_CORE3.0.06 is a DDLm dictionary
Import mode All applied to following frames
['_reflns.limit_k_min', '_geom_torsion.atom_site_label_3', '_geom_angle.atom_site_label_3', '_cell_measurement_refln.index_l', '_atom_type.radius_bond', '_atom_site.label_component_2', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_31', '_diffrn_orient_refln.index_h', '_diffrn_reflns_transf_matrix.33', '_atom_site.label_component_6', '_atom_type_scat.cromer_mann_a4', '_geom_angle.site_symmetry_2', '_geom_bond.site_symmetry_2', '_atom_site_aniso.u_23', '_diffrn_reflns.limit_h_min', '_atom_sites_fract_transform.mat_21', '_geom_hbond.site_symmetry_d', '_atom_site.fract_x', '_atom_sites_cartn_transform.mat_23', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns_transf_matrix.12', '_atom_site.label', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_c', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.u_23_su', '_cell.angle_beta_su', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_33', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_orient_refln.angle_psi', '_atom_type.atomic_number', '_atom_site_aniso.b_13', '_atom_sites_cartn_transform.mat_31', '_display_colour.hue', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.32', '_diffrn_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_type.electron_count', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_1', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_12', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_refln.index_k', '_geom_torsion.site_symmetry_4', '_cell.angle_alpha_su', '_diffrn_refln.angle_theta', '_space_group.name_schoenflies', '_exptl_crystal_appearance.hue', '_atom_type_scat.dispersion_real_cu', '_display_colour.red', '_atom_site_aniso.u_12', '_atom_sites_fract_transform.mat_33', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_y', '_diffrn_orient_refln.angle_kappa', '_atom_site.cartn_z', '_diffrn_refln.counts_peak', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_12', '_exptl_crystal_face.index_k', '_atom_site.label_component_5', '_geom_hbond.site_symmetry_h', '_atom_sites_cartn_transform.mat_11', '_cell.angle_gamma', '_geom_torsion.site_symmetry_2', '_cell.angle_gamma_su', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.11', '_cell.length_a_su', '_diffrn_refln.angle_chi', '_geom_contact.atom_site_label_2', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_x', '_diffrn_refln.angle_psi', '_diffrn_refln.angle_phi', '_exptl_crystal_face.diffr_phi', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_33_su', '_reflns.limit_l_min', '_diffrn_reflns.limit_k_min', '_geom_angle.site_symmetry_1', '_diffrn_refln.index_k', '_reflns.limit_h_min', '_diffrn_orient_refln.index_l', '_reflns.limit_h_max', '_cell.length_c', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_0', '_geom_contact.atom_site_label_1', '_cell_measurement_refln.index_k', '_atom_site_aniso.b_23', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a3', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_22', '_cell.length_a', '_atom_site_aniso.u_22_su', '_display_colour.green', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.mat_11', '_diffrn_reflns_transf_matrix.31', '_atom_site.fract_y_su', '_atom_site_aniso.u_13_su', '_atom_site.label_component_4', '_cell.angle_alpha', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_22_su', '_atom_type.display_colour', '_atom_site_aniso.b_33_su', '_atom_site.cartn_y_su', '_diffrn_refln.counts_total', '_atom_sites_cartn_transform.vec_3', '_atom_sites_fract_transform.mat_32', '_refln.index_l', '_diffrn_orient_refln.angle_chi', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.21', '_geom_hbond.atom_site_label_a', '_diffrn_source.target', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.mat_32', '_cell_measurement_refln.index_h', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_bg_2', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_model_site.display_colour', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c1', '_atom_site.cartn_x_su', '_atom_site.fract_z', '_exptl_crystal_face.diffr_chi', '_diffrn_orient_matrix.ub_33', '_diffrn_orient_matrix.ub_21', '_geom_torsion.atom_site_label_2', '_diffrn_orient_matrix.ub_13', '_model_site.symop', '_atom_site_aniso.b_22', '_cell.length_b', '_space_group.name_h-m_ref', '_geom_angle.site_symmetry_3', '_diffrn_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.index_h', '_diffrn_orient_matrix.ub_12', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site_aniso.b_11_su', '_cell.length_c_su', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_11', '_geom_torsion.site_symmetry_1', '_atom_sites_fract_transform.vec_1', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_h_max', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.diffr_kappa', '_exptl_crystal_face.index_l', '_atom_sites_cartn_transform.mat_33', '_atom_site.cartn_z_su', '_atom_site_aniso.u_22', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_x_su', '_atom_type_scat.cromer_mann_b1', '_geom_bond.site_symmetry_1', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.b_23_su', '_geom_torsion.atom_site_label_4', '_diffrn_standard_refln.index_k', '_atom_type_scat.hi_ang_fox_c3', '_atom_type_scat.dispersion_imag_mo', '_cell.length_b_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_reflns_transf_matrix.22', '_geom_hbond.atom_site_label_h', '_reflns.limit_k_max', '_refln.index_h', '_exptl_crystal_face.diffr_psi', '_reflns.limit_l_max', '_atom_site_aniso.u_12_su', '_atom_site_aniso.b_12', '_refln.index_k', '_geom_angle.atom_site_label_1', '_atom_type.atomic_mass', '_diffrn_refln.index_l', '_atom_site_aniso.b_12_su', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.hi_ang_fox_c0']
TEMPL_ATTR1.4.08 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_attr.cif to cached dictionaries
COM_VAL1.4.05 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_enum.cif to cached dictionaries
Loopable cats:['geom_torsion', 'diffrn_standard_refln', 'audit_author', 'diffrn_radiation_wavelength', 'atom_type', 'journal_index', 'space_group_symop', 'publ_contact_author', 'diffrn_reflns_class', 'citation_author', 'valence_param', 'geom_contact', 'citation', 'geom_bond', 'diffrn_orient_refln', 'model_site', 'publ_author', 'space_group_wyckoff', 'diffrn_attenuator', 'publ_body', 'valence_ref', 'space_group_generator', 'chemical_conn_bond', 'reflns_class', 'atom_site_aniso', 'atom_type_scat', 'geom_hbond', 'audit_link', 'display_colour', 'refine_ls_class', 'atom_site', 'diffrn_refln', 'citation_editor', 'exptl_crystal_face', 'reflns_scale', 'audit_contact_author', 'chemical_conn_atom', 'diffrn_scale_group', 'geom_angle', 'refln', 'publ_manuscript_incl_extra', 'cell_measurement_refln', 'reflns_shell']
Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']}
Expansion cat/obj values: {('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su']}
Keys for categories{'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_author': [['_audit_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'space_group_symop': [['_space_group_symop.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'valence_param': [['_valence_param.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation': [['_citation.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'publ_author': [['_publ_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_body': [['_publ_body.label']], 'valence_ref': [['_valence_ref.id']], 'space_group_generator': [['_space_group_generator.key']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_link': [['_audit_link.block_code']], 'display_colour': [['_display_colour.hue']], 'refine_ls_class': [['_refine_ls_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'audit_contact_author': [['_audit_contact_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']]}
Doing full dictionary initialisation
Target id: geom_torsion
Syntax error at position 1410, line 61127 token =, value =
Surrounding text: .atom_site_label_1 = m1.label
.atom_site_label_2 *= m2.label
.atom_site_label_3 = m3.label
Syntax error in method for geom_torsion; leaving as is
("<class 'SyntaxError'>", 'SyntaxError()')
File "/<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel
meth_ast = parser.parse(drel_expr+"\n",lexer=lexer)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse
return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack
tok = call_errorfunc(self.errorfunc, errtoken, self)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc
r = errorfunc(token)
File "/<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error
raise SyntaxError
None
Target id: _cell.orthogonal_matrix
Found explicit loop category alias: c for cell
Target id: _cell.reciprocal_length_b
Target id: _display_colour.rgb
Found explicit loop category alias: c for display_colour
Target id: _cell.vector_a
Target id: _geom_hbond.distance_ha
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _cell.reciprocal_vector_c
Found explicit loop category alias: c for cell
Target id: _space_group_symop.r
Target id: _refln.b_calc
Target id: _geom_hbond.angle_dha
Found explicit loop category alias: a for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _atom_sites_fract_transform.matrix
Found explicit loop category alias: a for atom_sites_fract_transform
Target id: _atom_site.type_symbol
Target id: atom_type
WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods)
typelist = list()
__pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_1', '_atom_site.restraints', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_23_su', '_atom_site.B_iso_or_equiv', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.label_component_2', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site.label_component_4', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_y', '_atom_site.Cartn_z_su', '_atom_site.type_symbol', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.label', '_atom_site.label_component_5', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.fract_xyz', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11_su', '_atom_site.description', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.occupancy_su', '_atom_site.disorder_assembly', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11', '_atom_site.constraints', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_22_su', '_atom_site.site_symmetry_order', '_atom_site.attached_hydrogens', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.occupancy', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_atom_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile)
if type not in typelist:
typelist = drel_runtime.aug_append(typelist,type)
for type in copy(typelist):
__dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]})
__dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']})
Target id: _space_group_symop.seitz_matrix
Target id: _atom_sites_cartn_transform.mat_23
Target id: _atom_type.radius_contact
Target id: _diffrn_orient_matrix.ubij
Found explicit loop category alias: o for diffrn_orient_matrix
Target id: _diffrn_orient_refln.hkl
Found explicit loop category alias: a for diffrn_orient_refln
Target id: _cell.vector_c
Target id: _cell.convert_uiso_to_uij
Found explicit loop category alias: c for cell
Target id: _geom_hbond.distance_da
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refln.hkl
Found explicit loop category alias: r for refln
Target id: _diffrn_reflns_transf_matrix.tij
Found explicit loop category alias: t for diffrn_reflns_transf_matrix
Target id: _diffrn_reflns.limit_max
Found explicit loop category alias: t for diffrn_reflns
Target id: _atom_sites_cartn_transform.mat_31
Target id: _refln.d_spacing
Target id: _refln.intensity_calc
Target id: _cell.reciprocal_angle_alpha
Found explicit loop category alias: c for cell
Target id: _refln.b_meas
Target id: _cell.vector_b
Target id: geom_contact
WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods)
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr'])
rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for __pi2 in __loop_range2:
if ciffile["_model_site.symop"][__pi2]!='1_555':
continue
radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2])
radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2])
label = ciffile["_model_site.label"][__pi2]
__pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_space_group_symop.id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range3 = range(len(ciffile[__pycitems[0]]))
for ns in __loop_range3:
axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns])
for i in range(drel_runtime.drel_dot(-1,2),2+1,1):
for j in range(drel_runtime.drel_dot(-1,2),2+1,1):
for k in range(drel_runtime.drel_dot(-1,2),2+1,1):
tran = list( StarList([i,j,k]))
bxyz = drel_runtime.drel_add(axyz,tran)
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz)
d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1]))
if d<radb or d>radc:
continue
__dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]})
__dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]})
__dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]})
__dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]})
__dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]})
Target id: _atom_type_scat.cromer_mann_coeffs
Found explicit loop category alias: t for atom_type_scat
Target id: _atom_sites_fract_transform.vector
Found explicit loop category alias: t for atom_sites_fract_transform
Target id: _exptl_crystal.colour
Target id: geom_bond
WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods)
dmin = ciffile['_geom.bond_distance_min']
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for i in __loop_range1:
rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for j in __loop_range2:
if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]:
continue
d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j]))
if d<dmin or d>(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])):
continue
__dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]})
__dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]})
__dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]})
__dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]})
__dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]})
Target id: _atom_type.key
Target id: model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Found category used as item tag: subscribing
Set sub_subject to atom_type
WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods)
atomlist = list()
__pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_1', '_atom_site.restraints', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_23_su', '_atom_site.B_iso_or_equiv', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.label_component_2', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site.label_component_4', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_y', '_atom_site.Cartn_z_su', '_atom_site.type_symbol', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.label', '_atom_site.label_component_5', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.fract_xyz', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11_su', '_atom_site.description', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.occupancy_su', '_atom_site.disorder_assembly', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11', '_atom_site.constraints', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_22_su', '_atom_site.site_symmetry_order', '_atom_site.attached_hydrogens', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.occupancy', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_atom_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
axyz = ciffile["_atom_site.fract_xyz"][__pi1]
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz)
radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond')
radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact')
ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"])
atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0]))
molelist = list()
dmin = ciffile['_geom.bond_distance_min']
m = 0
n = 0
for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist):
if m1!=0:
continue
m = drel_runtime.aug_add(m,1)
n = drel_runtime.aug_add(n,1)
molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m]))
atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m]))
while True:
connect = "no"
for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist):
if m2!=m:
continue
for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist):
dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_space_group_symop.id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for ns in __loop_range2:
axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns])
bxyz,tran = Closest( axyz,a2,ciffile)
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz)
d = numpy.linalg.norm( numpy.subtract(cxyz,c2))
if d>dmin and d<dmax:
ls = list( [ls3[0],Symop( drel_runtime.drel_add(ns,1),tran,ciffile)])
if ls not in drel_runtime.drel_strip( molelist,0):
n = drel_runtime.aug_add(n,1)
molelist = drel_runtime.aug_append(molelist,StarList([ls,bxyz,cxyz,rb3,rc3,n,m]))
atomlist = drel_runtime.aug_remove(atomlist,StarList([ls3,a3,c3,rb3,rc3,m]))
connect = "yes"
if connect=="no":
break
for ls,ax,cx,rb,rc,n,m in copy(molelist):
__dreltarget.update({'_model_site.label':__dreltarget.get('_model_site.label',[])+[ls[0]]})
__dreltarget.update({'_model_site.symop':__dreltarget.get('_model_site.symop',[])+[ls[1]]})
__dreltarget.update({'_model_site.fract_xyz':__dreltarget.get('_model_site.fract_xyz',[])+[ax]})
__dreltarget.update({'_model_site.Cartn_xyz':__dreltarget.get('_model_site.Cartn_xyz',[])+[cx]})
__dreltarget.update({'_model_site.radius_bond':__dreltarget.get('_model_site.radius_bond',[])+[rb]})
__dreltarget.update({'_model_site.radius_contact':__dreltarget.get('_model_site.radius_contact',[])+[rc]})
__dreltarget.update({'_model_site.index':__dreltarget.get('_model_site.index',[])+[n]})
__dreltarget.update({'_model_site.mole_index':__dreltarget.get('_model_site.mole_index',[])+[m]})
Target id: _atom_type.number_in_cell
Found explicit loop category alias: t for atom_type
Target id: _cell.reciprocal_length_a
Target id: _atom_type_scat.hi_ang_fox_coeffs
Found explicit loop category alias: t for atom_type_scat
Target id: _cell.reciprocal_angle_gamma
Found explicit loop category alias: c for cell
Target id: _atom_sites_cartn_transform.mat_12
Target id: _atom_sites_cartn_transform.matrix
Target id: _atom_sites_cartn_transform.mat_11
Target id: _refine_ls.r_factor_all
Target id: _atom_site_aniso.matrix_b
Found explicit loop category alias: a for atom_site_aniso
Target id: _space_group.crystal_system
Target id: _atom_type_scat.dispersion_real
Found explicit loop category alias: q for atom_type_scat
Target id: _geom_hbond.distance_dh
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _model_site.adp_matrix_beta
Found explicit loop category alias: m for model_site
Set sub_subject to atom_site
Set sub_subject to space_group_symop
Target id: _refine_ls.f_calc_precision
Target id: _model_site.type_symbol
Target id: _cell.reciprocal_vector_b
Found explicit loop category alias: c for cell
Target id: _refln.f_calc
Target id: _cell.reciprocal_vector_a
Found explicit loop category alias: c for cell
Target id: _atom_site_aniso.type_symbol
Target id: _diffrn_reflns.limit_min
Found explicit loop category alias: t for diffrn_reflns
Target id: _geom_angle.value
Found explicit loop category alias: a for geom_angle
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _model_site.cartn_xyz
Found explicit loop category alias: m for model_site
Target id: _atom_sites_cartn_transform.mat_21
Target id: _space_group_symop.t
Target id: _reflns.limit_min
Found explicit loop category alias: t for reflns
Target id: _cell.reciprocal_angle_beta
Found explicit loop category alias: c for cell
Target id: _refln.f_meas_su
Target id: _model_site.adp_eigen_system
Target id: _model_site.radius_bond
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Target id: _atom_site.fract_xyz
Found explicit loop category alias: a for atom_site
Target id: _refln.f_squared_calc
Target id: _cell_measurement_refln.hkl
Found explicit loop category alias: c for cell_measurement_refln
Target id: _atom_sites_cartn_transform.mat_13
Target id: _refine_diff.density_rms
Target id: _refln.f_meas
Target id: _atom_sites_cartn_transform.mat_32
Target id: _exptl_crystal_face.hkl
Found explicit loop category alias: f for exptl_crystal_face
Target id: _cell.reciprocal_metric_tensor
Found explicit loop category alias: c for cell
Target id: _atom_site_aniso.matrix_u
Found explicit loop category alias: a for atom_site_aniso
Target id: _space_group.multiplicity
Target id: _cell.atomic_mass
Target id: _refln.f_complex
Found explicit loop category alias: r for refln
Found category used as item tag: subscribing
Set sub_subject to atom_type_scat
Target id: _cell.reciprocal_orthogonal_matrix
Target id: _refln.a_meas
Target id: _refln.a_calc
Target id: _space_group_symop.id
Target id: _reflns_shell.d_res_limits
Found explicit loop category alias: s for reflns_shell
Target id: _atom_sites_cartn_transform.mat_22
Target id: _atom_type_scat.dispersion_imag
Found explicit loop category alias: q for atom_type_scat
Target id: _model_site.radius_contact
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Target id: _cell.reciprocal_length_c
Target id: _exptl_crystal.density_diffrn
Target id: _atom_site.cartn_xyz
Found explicit loop category alias: a for atom_site
Target id: _geom_contact.distance
Found explicit loop category alias: c for geom_contact
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refine_diff.density_min
Target id: _refln.form_factor_table
Found explicit loop category alias: r for refln
Target id: _refln.f_squared_meas
Target id: _atom_sites_cartn_transform.mat_33
Target id: _cell.convert_uij_to_betaij
Found explicit loop category alias: c for cell
Target id: _diffrn_refln.hkl
Found explicit loop category alias: a for diffrn_refln
Target id: geom_angle
WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods)
dmin = ciffile['_geom.bond_distance_min']
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for i in __loop_range1:
rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for j in __loop_range2:
if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]:
continue
v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i])
d1 = numpy.linalg.norm( v1)
if d1<dmin or d1>(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])):
continue
rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range3 = range(len(ciffile[__pycitems[0]]))
__loop_range3 = [a for a in __loop_range3 if a > j]
for k in __loop_range3:
if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]:
continue
v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i])
d2 = numpy.linalg.norm( v2)
if d2<dmin or d2>(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])):
continue
angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2)))))
__dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]})
__dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]})
__dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]})
__dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]})
__dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]})
__dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]})
__dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]})
__dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]})
Target id: _refln.sin_theta_over_lambda
Found explicit loop category alias: r for refln
Target id: _atom_type_scat.dispersion
Found explicit loop category alias: s for atom_type_scat
Target id: _cell.metric_tensor
Found explicit loop category alias: c for cell
Target id: _atom_sites_cartn_transform.vector
Target id: _model_site.fract_xyz
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refln.f_squared_meas_su
Target id: _reflns.limit_max
Found explicit loop category alias: t for reflns
Target id: _geom_bond.distance
Found explicit loop category alias: b for geom_bond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _atom_site.site_symmetry_multiplicity
Found explicit loop category alias: a for atom_site
Target id: _refine_diff.density_max
Target id: _exptl_crystal.f_000
Target id: _space_group_symop.rt
Target id: _refln.phase_calc
Target id: _diffrn_standard_refln.hkl
Found explicit loop category alias: d for diffrn_standard_refln
Target id: _atom_site.tensor_beta
Found explicit loop category alias: a for atom_site
Target id: _cell.volume
Found explicit loop category alias: c for cell
Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"]
Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }']
Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"]
Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }']
Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"]
ok
testCatObjKey (TestPyCIFRW.DicStructureTestCase)
Test that keys are correctly handled by the cat/obj table ... Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }']
Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"]
WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods)
def AtomType (s,ciffile):
m = len( s)
n = 1
if m>1 and s[1] not in '0123456789':
n = 2
if m>2 and s[2] in '+-':
n = 3
if m>3 and s[3] in '+-':
n = 4
AtomType = s[0:n]
return AtomType
WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods)
def Closest (v,w,ciffile):
d = numpy.subtract(v,w)
t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d))
Closest = list( [drel_runtime.drel_add(v,t),t])
return Closest
WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods)
def Symop (n,t,ciffile):
d = drel_runtime.drel_add(t,5)
Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2]))
return Symop
Set sub_subject to space_group_symop
WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods)
def SymEquiv (c,x,ciffile):
s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop')
SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile))
return SymEquiv
WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods)
def SymKey (s,ciffile):
if s=='.':
n = 1
else:
n = int( s[0])
SymKey = n
return SymKey
WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods)
def SeitzFromJones (j,ciffile):
joneschrs = "123456xyz/,+- "
s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64')
axis = 0
sign = 1
inum = 0
for i in range(0,numpy.subtract(len( j),1)+1,1):
c = j[i]
if c not in joneschrs:
print( 'illegal char in symmetry xyz')
if c==' ':
continue
if c==',':
axis = drel_runtime.aug_add(axis,1)
inum = 0
sign = 1
elif c=='+':
sign = drel_runtime.drel_dot(+1,1)
elif c=='-':
sign = drel_runtime.drel_dot(-1,1)
elif c=='x':
s[axis,0] = sign
elif c=='y':
s[axis,1] = sign
elif c=='z':
s[axis,2] = sign
else:
if inum==0:
m = int( c)
if inum==1 and c!='/':
print( 'illegal num in symmetry xyz')
if inum==2:
n = int( c)
if n==5:
print( 'illegal translation in symmetry xyz')
s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1]
sign = 1
inum = drel_runtime.aug_add(inum,1)
SeitzFromJones = s
return SeitzFromJones
WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods)
def SymLat (s,ciffile):
if s[0]==' ':
v = StarList([5,5,5])
else:
v = StarList([int( s[2]),int( s[3]),int( s[4])])
SymLat = numpy.subtract(v,5)
return SymLat
CIF_CORE3.0.06 is a DDLm dictionary
Import mode All applied to following frames
['_reflns.limit_k_min', '_geom_torsion.atom_site_label_3', '_geom_angle.atom_site_label_3', '_cell_measurement_refln.index_l', '_atom_type.radius_bond', '_atom_site.label_component_2', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_31', '_diffrn_orient_refln.index_h', '_diffrn_reflns_transf_matrix.33', '_atom_site.label_component_6', '_atom_type_scat.cromer_mann_a4', '_geom_angle.site_symmetry_2', '_geom_bond.site_symmetry_2', '_atom_site_aniso.u_23', '_diffrn_reflns.limit_h_min', '_atom_sites_fract_transform.mat_21', '_geom_hbond.site_symmetry_d', '_atom_site.fract_x', '_atom_sites_cartn_transform.mat_23', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns_transf_matrix.12', '_atom_site.label', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_c', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.u_23_su', '_cell.angle_beta_su', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_33', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_orient_refln.angle_psi', '_atom_type.atomic_number', '_atom_site_aniso.b_13', '_atom_sites_cartn_transform.mat_31', '_display_colour.hue', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.32', '_diffrn_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_type.electron_count', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_1', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_12', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_refln.index_k', '_geom_torsion.site_symmetry_4', '_cell.angle_alpha_su', '_diffrn_refln.angle_theta', '_space_group.name_schoenflies', '_exptl_crystal_appearance.hue', '_atom_type_scat.dispersion_real_cu', '_display_colour.red', '_atom_site_aniso.u_12', '_atom_sites_fract_transform.mat_33', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_y', '_diffrn_orient_refln.angle_kappa', '_atom_site.cartn_z', '_diffrn_refln.counts_peak', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_12', '_exptl_crystal_face.index_k', '_atom_site.label_component_5', '_geom_hbond.site_symmetry_h', '_atom_sites_cartn_transform.mat_11', '_cell.angle_gamma', '_geom_torsion.site_symmetry_2', '_cell.angle_gamma_su', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.11', '_cell.length_a_su', '_diffrn_refln.angle_chi', '_geom_contact.atom_site_label_2', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_x', '_diffrn_refln.angle_psi', '_diffrn_refln.angle_phi', '_exptl_crystal_face.diffr_phi', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_33_su', '_reflns.limit_l_min', '_diffrn_reflns.limit_k_min', '_geom_angle.site_symmetry_1', '_diffrn_refln.index_k', '_reflns.limit_h_min', '_diffrn_orient_refln.index_l', '_reflns.limit_h_max', '_cell.length_c', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_0', '_geom_contact.atom_site_label_1', '_cell_measurement_refln.index_k', '_atom_site_aniso.b_23', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a3', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_22', '_cell.length_a', '_atom_site_aniso.u_22_su', '_display_colour.green', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.mat_11', '_diffrn_reflns_transf_matrix.31', '_atom_site.fract_y_su', '_atom_site_aniso.u_13_su', '_atom_site.label_component_4', '_cell.angle_alpha', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_22_su', '_atom_type.display_colour', '_atom_site_aniso.b_33_su', '_atom_site.cartn_y_su', '_diffrn_refln.counts_total', '_atom_sites_cartn_transform.vec_3', '_atom_sites_fract_transform.mat_32', '_refln.index_l', '_diffrn_orient_refln.angle_chi', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.21', '_geom_hbond.atom_site_label_a', '_diffrn_source.target', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.mat_32', '_cell_measurement_refln.index_h', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_bg_2', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_model_site.display_colour', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c1', '_atom_site.cartn_x_su', '_atom_site.fract_z', '_exptl_crystal_face.diffr_chi', '_diffrn_orient_matrix.ub_33', '_diffrn_orient_matrix.ub_21', '_geom_torsion.atom_site_label_2', '_diffrn_orient_matrix.ub_13', '_model_site.symop', '_atom_site_aniso.b_22', '_cell.length_b', '_space_group.name_h-m_ref', '_geom_angle.site_symmetry_3', '_diffrn_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.index_h', '_diffrn_orient_matrix.ub_12', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site_aniso.b_11_su', '_cell.length_c_su', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_11', '_geom_torsion.site_symmetry_1', '_atom_sites_fract_transform.vec_1', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_h_max', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.diffr_kappa', '_exptl_crystal_face.index_l', '_atom_sites_cartn_transform.mat_33', '_atom_site.cartn_z_su', '_atom_site_aniso.u_22', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_x_su', '_atom_type_scat.cromer_mann_b1', '_geom_bond.site_symmetry_1', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.b_23_su', '_geom_torsion.atom_site_label_4', '_diffrn_standard_refln.index_k', '_atom_type_scat.hi_ang_fox_c3', '_atom_type_scat.dispersion_imag_mo', '_cell.length_b_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_reflns_transf_matrix.22', '_geom_hbond.atom_site_label_h', '_reflns.limit_k_max', '_refln.index_h', '_exptl_crystal_face.diffr_psi', '_reflns.limit_l_max', '_atom_site_aniso.u_12_su', '_atom_site_aniso.b_12', '_refln.index_k', '_geom_angle.atom_site_label_1', '_atom_type.atomic_mass', '_diffrn_refln.index_l', '_atom_site_aniso.b_12_su', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.hi_ang_fox_c0']
TEMPL_ATTR1.4.08 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_attr.cif to cached dictionaries
COM_VAL1.4.05 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_enum.cif to cached dictionaries
Loopable cats:['geom_torsion', 'diffrn_standard_refln', 'audit_author', 'diffrn_radiation_wavelength', 'atom_type', 'journal_index', 'space_group_symop', 'publ_contact_author', 'diffrn_reflns_class', 'citation_author', 'valence_param', 'geom_contact', 'citation', 'geom_bond', 'diffrn_orient_refln', 'model_site', 'publ_author', 'space_group_wyckoff', 'diffrn_attenuator', 'publ_body', 'valence_ref', 'space_group_generator', 'chemical_conn_bond', 'reflns_class', 'atom_site_aniso', 'atom_type_scat', 'geom_hbond', 'audit_link', 'display_colour', 'refine_ls_class', 'atom_site', 'diffrn_refln', 'citation_editor', 'exptl_crystal_face', 'reflns_scale', 'audit_contact_author', 'chemical_conn_atom', 'diffrn_scale_group', 'geom_angle', 'refln', 'publ_manuscript_incl_extra', 'cell_measurement_refln', 'reflns_shell']
Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']}
Expansion cat/obj values: {('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su']}
Keys for categories{'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_author': [['_audit_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'space_group_symop': [['_space_group_symop.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'valence_param': [['_valence_param.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation': [['_citation.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'publ_author': [['_publ_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_body': [['_publ_body.label']], 'valence_ref': [['_valence_ref.id']], 'space_group_generator': [['_space_group_generator.key']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_link': [['_audit_link.block_code']], 'display_colour': [['_display_colour.hue']], 'refine_ls_class': [['_refine_ls_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'audit_contact_author': [['_audit_contact_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']]}
Doing full dictionary initialisation
Target id: geom_torsion
Syntax error at position 1410, line 67181 token =, value =
Surrounding text: .atom_site_label_1 = m1.label
.atom_site_label_2 *= m2.label
.atom_site_label_3 = m3.label
Syntax error in method for geom_torsion; leaving as is
("<class 'SyntaxError'>", 'SyntaxError()')
File "/<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel
meth_ast = parser.parse(drel_expr+"\n",lexer=lexer)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse
return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack
tok = call_errorfunc(self.errorfunc, errtoken, self)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc
r = errorfunc(token)
File "/<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error
raise SyntaxError
None
Target id: _cell.orthogonal_matrix
Found explicit loop category alias: c for cell
Target id: _cell.reciprocal_length_b
Target id: _display_colour.rgb
Found explicit loop category alias: c for display_colour
Target id: _cell.vector_a
Target id: _geom_hbond.distance_ha
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _cell.reciprocal_vector_c
Found explicit loop category alias: c for cell
Target id: _space_group_symop.r
Target id: _refln.b_calc
Target id: _geom_hbond.angle_dha
Found explicit loop category alias: a for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _atom_sites_fract_transform.matrix
Found explicit loop category alias: a for atom_sites_fract_transform
Target id: _atom_site.type_symbol
Target id: atom_type
WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods)
typelist = list()
__pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_1', '_atom_site.restraints', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_23_su', '_atom_site.B_iso_or_equiv', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.label_component_2', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site.label_component_4', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_y', '_atom_site.Cartn_z_su', '_atom_site.type_symbol', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.label', '_atom_site.label_component_5', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.fract_xyz', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11_su', '_atom_site.description', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.occupancy_su', '_atom_site.disorder_assembly', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11', '_atom_site.constraints', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_22_su', '_atom_site.site_symmetry_order', '_atom_site.attached_hydrogens', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.occupancy', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_atom_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile)
if type not in typelist:
typelist = drel_runtime.aug_append(typelist,type)
for type in copy(typelist):
__dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]})
__dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']})
Target id: _space_group_symop.seitz_matrix
Target id: _atom_sites_cartn_transform.mat_23
Target id: _atom_type.radius_contact
Target id: _diffrn_orient_matrix.ubij
Found explicit loop category alias: o for diffrn_orient_matrix
Target id: _diffrn_orient_refln.hkl
Found explicit loop category alias: a for diffrn_orient_refln
Target id: _cell.vector_c
Target id: _cell.convert_uiso_to_uij
Found explicit loop category alias: c for cell
Target id: _geom_hbond.distance_da
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refln.hkl
Found explicit loop category alias: r for refln
Target id: _diffrn_reflns_transf_matrix.tij
Found explicit loop category alias: t for diffrn_reflns_transf_matrix
Target id: _diffrn_reflns.limit_max
Found explicit loop category alias: t for diffrn_reflns
Target id: _atom_sites_cartn_transform.mat_31
Target id: _refln.d_spacing
Target id: _refln.intensity_calc
Target id: _cell.reciprocal_angle_alpha
Found explicit loop category alias: c for cell
Target id: _refln.b_meas
Target id: _cell.vector_b
Target id: geom_contact
WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods)
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr'])
rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for __pi2 in __loop_range2:
if ciffile["_model_site.symop"][__pi2]!='1_555':
continue
radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2])
radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2])
label = ciffile["_model_site.label"][__pi2]
__pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_space_group_symop.id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range3 = range(len(ciffile[__pycitems[0]]))
for ns in __loop_range3:
axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns])
for i in range(drel_runtime.drel_dot(-1,2),2+1,1):
for j in range(drel_runtime.drel_dot(-1,2),2+1,1):
for k in range(drel_runtime.drel_dot(-1,2),2+1,1):
tran = list( StarList([i,j,k]))
bxyz = drel_runtime.drel_add(axyz,tran)
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz)
d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1]))
if d<radb or d>radc:
continue
__dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]})
__dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]})
__dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]})
__dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]})
__dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]})
Target id: _atom_type_scat.cromer_mann_coeffs
Found explicit loop category alias: t for atom_type_scat
Target id: _atom_sites_fract_transform.vector
Found explicit loop category alias: t for atom_sites_fract_transform
Target id: _exptl_crystal.colour
Target id: geom_bond
WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods)
dmin = ciffile['_geom.bond_distance_min']
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for i in __loop_range1:
rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for j in __loop_range2:
if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]:
continue
d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j]))
if d<dmin or d>(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])):
continue
__dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]})
__dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]})
__dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]})
__dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]})
__dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]})
Target id: _atom_type.key
Target id: model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Found category used as item tag: subscribing
Set sub_subject to atom_type
WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods)
atomlist = list()
__pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_1', '_atom_site.restraints', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_23_su', '_atom_site.B_iso_or_equiv', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.label_component_2', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site.label_component_4', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_y', '_atom_site.Cartn_z_su', '_atom_site.type_symbol', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.label', '_atom_site.label_component_5', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.fract_xyz', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11_su', '_atom_site.description', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.occupancy_su', '_atom_site.disorder_assembly', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11', '_atom_site.constraints', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_22_su', '_atom_site.site_symmetry_order', '_atom_site.attached_hydrogens', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.occupancy', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_atom_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
axyz = ciffile["_atom_site.fract_xyz"][__pi1]
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz)
radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond')
radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact')
ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"])
atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0]))
molelist = list()
dmin = ciffile['_geom.bond_distance_min']
m = 0
n = 0
for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist):
if m1!=0:
continue
m = drel_runtime.aug_add(m,1)
n = drel_runtime.aug_add(n,1)
molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m]))
atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m]))
while True:
connect = "no"
for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist):
if m2!=m:
continue
for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist):
dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_space_group_symop.id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for ns in __loop_range2:
axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns])
bxyz,tran = Closest( axyz,a2,ciffile)
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz)
d = numpy.linalg.norm( numpy.subtract(cxyz,c2))
if d>dmin and d<dmax:
ls = list( [ls3[0],Symop( drel_runtime.drel_add(ns,1),tran,ciffile)])
if ls not in drel_runtime.drel_strip( molelist,0):
n = drel_runtime.aug_add(n,1)
molelist = drel_runtime.aug_append(molelist,StarList([ls,bxyz,cxyz,rb3,rc3,n,m]))
atomlist = drel_runtime.aug_remove(atomlist,StarList([ls3,a3,c3,rb3,rc3,m]))
connect = "yes"
if connect=="no":
break
for ls,ax,cx,rb,rc,n,m in copy(molelist):
__dreltarget.update({'_model_site.label':__dreltarget.get('_model_site.label',[])+[ls[0]]})
__dreltarget.update({'_model_site.symop':__dreltarget.get('_model_site.symop',[])+[ls[1]]})
__dreltarget.update({'_model_site.fract_xyz':__dreltarget.get('_model_site.fract_xyz',[])+[ax]})
__dreltarget.update({'_model_site.Cartn_xyz':__dreltarget.get('_model_site.Cartn_xyz',[])+[cx]})
__dreltarget.update({'_model_site.radius_bond':__dreltarget.get('_model_site.radius_bond',[])+[rb]})
__dreltarget.update({'_model_site.radius_contact':__dreltarget.get('_model_site.radius_contact',[])+[rc]})
__dreltarget.update({'_model_site.index':__dreltarget.get('_model_site.index',[])+[n]})
__dreltarget.update({'_model_site.mole_index':__dreltarget.get('_model_site.mole_index',[])+[m]})
Target id: _atom_type.number_in_cell
Found explicit loop category alias: t for atom_type
Target id: _cell.reciprocal_length_a
Target id: _atom_type_scat.hi_ang_fox_coeffs
Found explicit loop category alias: t for atom_type_scat
Target id: _cell.reciprocal_angle_gamma
Found explicit loop category alias: c for cell
Target id: _atom_sites_cartn_transform.mat_12
Target id: _atom_sites_cartn_transform.matrix
Target id: _atom_sites_cartn_transform.mat_11
Target id: _refine_ls.r_factor_all
Target id: _atom_site_aniso.matrix_b
Found explicit loop category alias: a for atom_site_aniso
Target id: _space_group.crystal_system
Target id: _atom_type_scat.dispersion_real
Found explicit loop category alias: q for atom_type_scat
Target id: _geom_hbond.distance_dh
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _model_site.adp_matrix_beta
Found explicit loop category alias: m for model_site
Set sub_subject to atom_site
Set sub_subject to space_group_symop
Target id: _refine_ls.f_calc_precision
Target id: _model_site.type_symbol
Target id: _cell.reciprocal_vector_b
Found explicit loop category alias: c for cell
Target id: _refln.f_calc
Target id: _cell.reciprocal_vector_a
Found explicit loop category alias: c for cell
Target id: _atom_site_aniso.type_symbol
Target id: _diffrn_reflns.limit_min
Found explicit loop category alias: t for diffrn_reflns
Target id: _geom_angle.value
Found explicit loop category alias: a for geom_angle
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _model_site.cartn_xyz
Found explicit loop category alias: m for model_site
Target id: _atom_sites_cartn_transform.mat_21
Target id: _space_group_symop.t
Target id: _reflns.limit_min
Found explicit loop category alias: t for reflns
Target id: _cell.reciprocal_angle_beta
Found explicit loop category alias: c for cell
Target id: _refln.f_meas_su
Target id: _model_site.adp_eigen_system
Target id: _model_site.radius_bond
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Target id: _atom_site.fract_xyz
Found explicit loop category alias: a for atom_site
Target id: _refln.f_squared_calc
Target id: _cell_measurement_refln.hkl
Found explicit loop category alias: c for cell_measurement_refln
Target id: _atom_sites_cartn_transform.mat_13
Target id: _refine_diff.density_rms
Target id: _refln.f_meas
Target id: _atom_sites_cartn_transform.mat_32
Target id: _exptl_crystal_face.hkl
Found explicit loop category alias: f for exptl_crystal_face
Target id: _cell.reciprocal_metric_tensor
Found explicit loop category alias: c for cell
Target id: _atom_site_aniso.matrix_u
Found explicit loop category alias: a for atom_site_aniso
Target id: _space_group.multiplicity
Target id: _cell.atomic_mass
Target id: _refln.f_complex
Found explicit loop category alias: r for refln
Found category used as item tag: subscribing
Set sub_subject to atom_type_scat
Target id: _cell.reciprocal_orthogonal_matrix
Target id: _refln.a_meas
Target id: _refln.a_calc
Target id: _space_group_symop.id
Target id: _reflns_shell.d_res_limits
Found explicit loop category alias: s for reflns_shell
Target id: _atom_sites_cartn_transform.mat_22
Target id: _atom_type_scat.dispersion_imag
Found explicit loop category alias: q for atom_type_scat
Target id: _model_site.radius_contact
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Target id: _cell.reciprocal_length_c
Target id: _exptl_crystal.density_diffrn
Target id: _atom_site.cartn_xyz
Found explicit loop category alias: a for atom_site
Target id: _geom_contact.distance
Found explicit loop category alias: c for geom_contact
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refine_diff.density_min
Target id: _refln.form_factor_table
Found explicit loop category alias: r for refln
Target id: _refln.f_squared_meas
Target id: _atom_sites_cartn_transform.mat_33
Target id: _cell.convert_uij_to_betaij
Found explicit loop category alias: c for cell
Target id: _diffrn_refln.hkl
Found explicit loop category alias: a for diffrn_refln
Target id: geom_angle
WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods)
dmin = ciffile['_geom.bond_distance_min']
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for i in __loop_range1:
rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for j in __loop_range2:
if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]:
continue
v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i])
d1 = numpy.linalg.norm( v1)
if d1<dmin or d1>(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])):
continue
rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range3 = range(len(ciffile[__pycitems[0]]))
__loop_range3 = [a for a in __loop_range3 if a > j]
for k in __loop_range3:
if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]:
continue
v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i])
d2 = numpy.linalg.norm( v2)
if d2<dmin or d2>(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])):
continue
angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2)))))
__dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]})
__dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]})
__dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]})
__dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]})
__dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]})
__dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]})
__dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]})
__dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]})
Target id: _refln.sin_theta_over_lambda
Found explicit loop category alias: r for refln
Target id: _atom_type_scat.dispersion
Found explicit loop category alias: s for atom_type_scat
Target id: _cell.metric_tensor
Found explicit loop category alias: c for cell
Target id: _atom_sites_cartn_transform.vector
Target id: _model_site.fract_xyz
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refln.f_squared_meas_su
Target id: _reflns.limit_max
Found explicit loop category alias: t for reflns
Target id: _geom_bond.distance
Found explicit loop category alias: b for geom_bond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _atom_site.site_symmetry_multiplicity
Found explicit loop category alias: a for atom_site
Target id: _refine_diff.density_max
Target id: _exptl_crystal.f_000
Target id: _space_group_symop.rt
Target id: _refln.phase_calc
Target id: _diffrn_standard_refln.hkl
Found explicit loop category alias: d for diffrn_standard_refln
Target id: _atom_site.tensor_beta
Found explicit loop category alias: a for atom_site
Target id: _cell.volume
Found explicit loop category alias: c for cell
Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"]
Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }']
Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"]
Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }']
Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"]
ok
testChildPacket (TestPyCIFRW.DicStructureTestCase)
Test that a case-insensitive child packet is included in attributes of parent category ... Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }']
Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"]
WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods)
def AtomType (s,ciffile):
m = len( s)
n = 1
if m>1 and s[1] not in '0123456789':
n = 2
if m>2 and s[2] in '+-':
n = 3
if m>3 and s[3] in '+-':
n = 4
AtomType = s[0:n]
return AtomType
WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods)
def Closest (v,w,ciffile):
d = numpy.subtract(v,w)
t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d))
Closest = list( [drel_runtime.drel_add(v,t),t])
return Closest
WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods)
def Symop (n,t,ciffile):
d = drel_runtime.drel_add(t,5)
Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2]))
return Symop
Set sub_subject to space_group_symop
WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods)
def SymEquiv (c,x,ciffile):
s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop')
SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile))
return SymEquiv
WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods)
def SymKey (s,ciffile):
if s=='.':
n = 1
else:
n = int( s[0])
SymKey = n
return SymKey
WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods)
def SeitzFromJones (j,ciffile):
joneschrs = "123456xyz/,+- "
s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64')
axis = 0
sign = 1
inum = 0
for i in range(0,numpy.subtract(len( j),1)+1,1):
c = j[i]
if c not in joneschrs:
print( 'illegal char in symmetry xyz')
if c==' ':
continue
if c==',':
axis = drel_runtime.aug_add(axis,1)
inum = 0
sign = 1
elif c=='+':
sign = drel_runtime.drel_dot(+1,1)
elif c=='-':
sign = drel_runtime.drel_dot(-1,1)
elif c=='x':
s[axis,0] = sign
elif c=='y':
s[axis,1] = sign
elif c=='z':
s[axis,2] = sign
else:
if inum==0:
m = int( c)
if inum==1 and c!='/':
print( 'illegal num in symmetry xyz')
if inum==2:
n = int( c)
if n==5:
print( 'illegal translation in symmetry xyz')
s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1]
sign = 1
inum = drel_runtime.aug_add(inum,1)
SeitzFromJones = s
return SeitzFromJones
WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods)
def SymLat (s,ciffile):
if s[0]==' ':
v = StarList([5,5,5])
else:
v = StarList([int( s[2]),int( s[3]),int( s[4])])
SymLat = numpy.subtract(v,5)
return SymLat
CIF_CORE3.0.06 is a DDLm dictionary
Import mode All applied to following frames
['_reflns.limit_k_min', '_geom_torsion.atom_site_label_3', '_geom_angle.atom_site_label_3', '_cell_measurement_refln.index_l', '_atom_type.radius_bond', '_atom_site.label_component_2', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_31', '_diffrn_orient_refln.index_h', '_diffrn_reflns_transf_matrix.33', '_atom_site.label_component_6', '_atom_type_scat.cromer_mann_a4', '_geom_angle.site_symmetry_2', '_geom_bond.site_symmetry_2', '_atom_site_aniso.u_23', '_diffrn_reflns.limit_h_min', '_atom_sites_fract_transform.mat_21', '_geom_hbond.site_symmetry_d', '_atom_site.fract_x', '_atom_sites_cartn_transform.mat_23', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns_transf_matrix.12', '_atom_site.label', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_c', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.u_23_su', '_cell.angle_beta_su', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_33', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_orient_refln.angle_psi', '_atom_type.atomic_number', '_atom_site_aniso.b_13', '_atom_sites_cartn_transform.mat_31', '_display_colour.hue', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.32', '_diffrn_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_type.electron_count', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_1', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_12', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_refln.index_k', '_geom_torsion.site_symmetry_4', '_cell.angle_alpha_su', '_diffrn_refln.angle_theta', '_space_group.name_schoenflies', '_exptl_crystal_appearance.hue', '_atom_type_scat.dispersion_real_cu', '_display_colour.red', '_atom_site_aniso.u_12', '_atom_sites_fract_transform.mat_33', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_y', '_diffrn_orient_refln.angle_kappa', '_atom_site.cartn_z', '_diffrn_refln.counts_peak', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_12', '_exptl_crystal_face.index_k', '_atom_site.label_component_5', '_geom_hbond.site_symmetry_h', '_atom_sites_cartn_transform.mat_11', '_cell.angle_gamma', '_geom_torsion.site_symmetry_2', '_cell.angle_gamma_su', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.11', '_cell.length_a_su', '_diffrn_refln.angle_chi', '_geom_contact.atom_site_label_2', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_x', '_diffrn_refln.angle_psi', '_diffrn_refln.angle_phi', '_exptl_crystal_face.diffr_phi', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_33_su', '_reflns.limit_l_min', '_diffrn_reflns.limit_k_min', '_geom_angle.site_symmetry_1', '_diffrn_refln.index_k', '_reflns.limit_h_min', '_diffrn_orient_refln.index_l', '_reflns.limit_h_max', '_cell.length_c', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_0', '_geom_contact.atom_site_label_1', '_cell_measurement_refln.index_k', '_atom_site_aniso.b_23', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a3', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_22', '_cell.length_a', '_atom_site_aniso.u_22_su', '_display_colour.green', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.mat_11', '_diffrn_reflns_transf_matrix.31', '_atom_site.fract_y_su', '_atom_site_aniso.u_13_su', '_atom_site.label_component_4', '_cell.angle_alpha', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_22_su', '_atom_type.display_colour', '_atom_site_aniso.b_33_su', '_atom_site.cartn_y_su', '_diffrn_refln.counts_total', '_atom_sites_cartn_transform.vec_3', '_atom_sites_fract_transform.mat_32', '_refln.index_l', '_diffrn_orient_refln.angle_chi', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.21', '_geom_hbond.atom_site_label_a', '_diffrn_source.target', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.mat_32', '_cell_measurement_refln.index_h', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_bg_2', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_model_site.display_colour', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c1', '_atom_site.cartn_x_su', '_atom_site.fract_z', '_exptl_crystal_face.diffr_chi', '_diffrn_orient_matrix.ub_33', '_diffrn_orient_matrix.ub_21', '_geom_torsion.atom_site_label_2', '_diffrn_orient_matrix.ub_13', '_model_site.symop', '_atom_site_aniso.b_22', '_cell.length_b', '_space_group.name_h-m_ref', '_geom_angle.site_symmetry_3', '_diffrn_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.index_h', '_diffrn_orient_matrix.ub_12', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site_aniso.b_11_su', '_cell.length_c_su', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_11', '_geom_torsion.site_symmetry_1', '_atom_sites_fract_transform.vec_1', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_h_max', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.diffr_kappa', '_exptl_crystal_face.index_l', '_atom_sites_cartn_transform.mat_33', '_atom_site.cartn_z_su', '_atom_site_aniso.u_22', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_x_su', '_atom_type_scat.cromer_mann_b1', '_geom_bond.site_symmetry_1', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.b_23_su', '_geom_torsion.atom_site_label_4', '_diffrn_standard_refln.index_k', '_atom_type_scat.hi_ang_fox_c3', '_atom_type_scat.dispersion_imag_mo', '_cell.length_b_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_reflns_transf_matrix.22', '_geom_hbond.atom_site_label_h', '_reflns.limit_k_max', '_refln.index_h', '_exptl_crystal_face.diffr_psi', '_reflns.limit_l_max', '_atom_site_aniso.u_12_su', '_atom_site_aniso.b_12', '_refln.index_k', '_geom_angle.atom_site_label_1', '_atom_type.atomic_mass', '_diffrn_refln.index_l', '_atom_site_aniso.b_12_su', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.hi_ang_fox_c0']
TEMPL_ATTR1.4.08 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_attr.cif to cached dictionaries
COM_VAL1.4.05 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_enum.cif to cached dictionaries
Loopable cats:['geom_torsion', 'diffrn_standard_refln', 'audit_author', 'diffrn_radiation_wavelength', 'atom_type', 'journal_index', 'space_group_symop', 'publ_contact_author', 'diffrn_reflns_class', 'citation_author', 'valence_param', 'geom_contact', 'citation', 'geom_bond', 'diffrn_orient_refln', 'model_site', 'publ_author', 'space_group_wyckoff', 'diffrn_attenuator', 'publ_body', 'valence_ref', 'space_group_generator', 'chemical_conn_bond', 'reflns_class', 'atom_site_aniso', 'atom_type_scat', 'geom_hbond', 'audit_link', 'display_colour', 'refine_ls_class', 'atom_site', 'diffrn_refln', 'citation_editor', 'exptl_crystal_face', 'reflns_scale', 'audit_contact_author', 'chemical_conn_atom', 'diffrn_scale_group', 'geom_angle', 'refln', 'publ_manuscript_incl_extra', 'cell_measurement_refln', 'reflns_shell']
Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']}
Expansion cat/obj values: {('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su']}
Keys for categories{'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_author': [['_audit_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'space_group_symop': [['_space_group_symop.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'valence_param': [['_valence_param.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation': [['_citation.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'publ_author': [['_publ_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_body': [['_publ_body.label']], 'valence_ref': [['_valence_ref.id']], 'space_group_generator': [['_space_group_generator.key']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_link': [['_audit_link.block_code']], 'display_colour': [['_display_colour.hue']], 'refine_ls_class': [['_refine_ls_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'audit_contact_author': [['_audit_contact_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']]}
Doing full dictionary initialisation
Target id: geom_torsion
Syntax error at position 1410, line 73235 token =, value =
Surrounding text: .atom_site_label_1 = m1.label
.atom_site_label_2 *= m2.label
.atom_site_label_3 = m3.label
Syntax error in method for geom_torsion; leaving as is
("<class 'SyntaxError'>", 'SyntaxError()')
File "/<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel
meth_ast = parser.parse(drel_expr+"\n",lexer=lexer)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse
return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack
tok = call_errorfunc(self.errorfunc, errtoken, self)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc
r = errorfunc(token)
File "/<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error
raise SyntaxError
None
Target id: _cell.orthogonal_matrix
Found explicit loop category alias: c for cell
Target id: _cell.reciprocal_length_b
Target id: _display_colour.rgb
Found explicit loop category alias: c for display_colour
Target id: _cell.vector_a
Target id: _geom_hbond.distance_ha
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _cell.reciprocal_vector_c
Found explicit loop category alias: c for cell
Target id: _space_group_symop.r
Target id: _refln.b_calc
Target id: _geom_hbond.angle_dha
Found explicit loop category alias: a for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _atom_sites_fract_transform.matrix
Found explicit loop category alias: a for atom_sites_fract_transform
Target id: _atom_site.type_symbol
Target id: atom_type
WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods)
typelist = list()
__pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_1', '_atom_site.restraints', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_23_su', '_atom_site.B_iso_or_equiv', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.label_component_2', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site.label_component_4', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_y', '_atom_site.Cartn_z_su', '_atom_site.type_symbol', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.label', '_atom_site.label_component_5', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.fract_xyz', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11_su', '_atom_site.description', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.occupancy_su', '_atom_site.disorder_assembly', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11', '_atom_site.constraints', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_22_su', '_atom_site.site_symmetry_order', '_atom_site.attached_hydrogens', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.occupancy', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_atom_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile)
if type not in typelist:
typelist = drel_runtime.aug_append(typelist,type)
for type in copy(typelist):
__dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]})
__dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']})
Target id: _space_group_symop.seitz_matrix
Target id: _atom_sites_cartn_transform.mat_23
Target id: _atom_type.radius_contact
Target id: _diffrn_orient_matrix.ubij
Found explicit loop category alias: o for diffrn_orient_matrix
Target id: _diffrn_orient_refln.hkl
Found explicit loop category alias: a for diffrn_orient_refln
Target id: _cell.vector_c
Target id: _cell.convert_uiso_to_uij
Found explicit loop category alias: c for cell
Target id: _geom_hbond.distance_da
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refln.hkl
Found explicit loop category alias: r for refln
Target id: _diffrn_reflns_transf_matrix.tij
Found explicit loop category alias: t for diffrn_reflns_transf_matrix
Target id: _diffrn_reflns.limit_max
Found explicit loop category alias: t for diffrn_reflns
Target id: _atom_sites_cartn_transform.mat_31
Target id: _refln.d_spacing
Target id: _refln.intensity_calc
Target id: _cell.reciprocal_angle_alpha
Found explicit loop category alias: c for cell
Target id: _refln.b_meas
Target id: _cell.vector_b
Target id: geom_contact
WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods)
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr'])
rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for __pi2 in __loop_range2:
if ciffile["_model_site.symop"][__pi2]!='1_555':
continue
radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2])
radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2])
label = ciffile["_model_site.label"][__pi2]
__pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_space_group_symop.id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range3 = range(len(ciffile[__pycitems[0]]))
for ns in __loop_range3:
axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns])
for i in range(drel_runtime.drel_dot(-1,2),2+1,1):
for j in range(drel_runtime.drel_dot(-1,2),2+1,1):
for k in range(drel_runtime.drel_dot(-1,2),2+1,1):
tran = list( StarList([i,j,k]))
bxyz = drel_runtime.drel_add(axyz,tran)
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz)
d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1]))
if d<radb or d>radc:
continue
__dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]})
__dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]})
__dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]})
__dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]})
__dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]})
Target id: _atom_type_scat.cromer_mann_coeffs
Found explicit loop category alias: t for atom_type_scat
Target id: _atom_sites_fract_transform.vector
Found explicit loop category alias: t for atom_sites_fract_transform
Target id: _exptl_crystal.colour
Target id: geom_bond
WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods)
dmin = ciffile['_geom.bond_distance_min']
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for i in __loop_range1:
rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for j in __loop_range2:
if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]:
continue
d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j]))
if d<dmin or d>(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])):
continue
__dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]})
__dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]})
__dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]})
__dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]})
__dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]})
Target id: _atom_type.key
Target id: model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Found category used as item tag: subscribing
Set sub_subject to atom_type
WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods)
atomlist = list()
__pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_1', '_atom_site.restraints', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_23_su', '_atom_site.B_iso_or_equiv', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.label_component_2', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site.label_component_4', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_y', '_atom_site.Cartn_z_su', '_atom_site.type_symbol', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.label', '_atom_site.label_component_5', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.fract_xyz', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11_su', '_atom_site.description', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.occupancy_su', '_atom_site.disorder_assembly', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11', '_atom_site.constraints', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_22_su', '_atom_site.site_symmetry_order', '_atom_site.attached_hydrogens', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.occupancy', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_atom_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
axyz = ciffile["_atom_site.fract_xyz"][__pi1]
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz)
radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond')
radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact')
ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"])
atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0]))
molelist = list()
dmin = ciffile['_geom.bond_distance_min']
m = 0
n = 0
for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist):
if m1!=0:
continue
m = drel_runtime.aug_add(m,1)
n = drel_runtime.aug_add(n,1)
molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m]))
atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m]))
while True:
connect = "no"
for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist):
if m2!=m:
continue
for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist):
dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_space_group_symop.id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for ns in __loop_range2:
axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns])
bxyz,tran = Closest( axyz,a2,ciffile)
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz)
d = numpy.linalg.norm( numpy.subtract(cxyz,c2))
if d>dmin and d<dmax:
ls = list( [ls3[0],Symop( drel_runtime.drel_add(ns,1),tran,ciffile)])
if ls not in drel_runtime.drel_strip( molelist,0):
n = drel_runtime.aug_add(n,1)
molelist = drel_runtime.aug_append(molelist,StarList([ls,bxyz,cxyz,rb3,rc3,n,m]))
atomlist = drel_runtime.aug_remove(atomlist,StarList([ls3,a3,c3,rb3,rc3,m]))
connect = "yes"
if connect=="no":
break
for ls,ax,cx,rb,rc,n,m in copy(molelist):
__dreltarget.update({'_model_site.label':__dreltarget.get('_model_site.label',[])+[ls[0]]})
__dreltarget.update({'_model_site.symop':__dreltarget.get('_model_site.symop',[])+[ls[1]]})
__dreltarget.update({'_model_site.fract_xyz':__dreltarget.get('_model_site.fract_xyz',[])+[ax]})
__dreltarget.update({'_model_site.Cartn_xyz':__dreltarget.get('_model_site.Cartn_xyz',[])+[cx]})
__dreltarget.update({'_model_site.radius_bond':__dreltarget.get('_model_site.radius_bond',[])+[rb]})
__dreltarget.update({'_model_site.radius_contact':__dreltarget.get('_model_site.radius_contact',[])+[rc]})
__dreltarget.update({'_model_site.index':__dreltarget.get('_model_site.index',[])+[n]})
__dreltarget.update({'_model_site.mole_index':__dreltarget.get('_model_site.mole_index',[])+[m]})
Target id: _atom_type.number_in_cell
Found explicit loop category alias: t for atom_type
Target id: _cell.reciprocal_length_a
Target id: _atom_type_scat.hi_ang_fox_coeffs
Found explicit loop category alias: t for atom_type_scat
Target id: _cell.reciprocal_angle_gamma
Found explicit loop category alias: c for cell
Target id: _atom_sites_cartn_transform.mat_12
Target id: _atom_sites_cartn_transform.matrix
Target id: _atom_sites_cartn_transform.mat_11
Target id: _refine_ls.r_factor_all
Target id: _atom_site_aniso.matrix_b
Found explicit loop category alias: a for atom_site_aniso
Target id: _space_group.crystal_system
Target id: _atom_type_scat.dispersion_real
Found explicit loop category alias: q for atom_type_scat
Target id: _geom_hbond.distance_dh
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _model_site.adp_matrix_beta
Found explicit loop category alias: m for model_site
Set sub_subject to atom_site
Set sub_subject to space_group_symop
Target id: _refine_ls.f_calc_precision
Target id: _model_site.type_symbol
Target id: _cell.reciprocal_vector_b
Found explicit loop category alias: c for cell
Target id: _refln.f_calc
Target id: _cell.reciprocal_vector_a
Found explicit loop category alias: c for cell
Target id: _atom_site_aniso.type_symbol
Target id: _diffrn_reflns.limit_min
Found explicit loop category alias: t for diffrn_reflns
Target id: _geom_angle.value
Found explicit loop category alias: a for geom_angle
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _model_site.cartn_xyz
Found explicit loop category alias: m for model_site
Target id: _atom_sites_cartn_transform.mat_21
Target id: _space_group_symop.t
Target id: _reflns.limit_min
Found explicit loop category alias: t for reflns
Target id: _cell.reciprocal_angle_beta
Found explicit loop category alias: c for cell
Target id: _refln.f_meas_su
Target id: _model_site.adp_eigen_system
Target id: _model_site.radius_bond
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Target id: _atom_site.fract_xyz
Found explicit loop category alias: a for atom_site
Target id: _refln.f_squared_calc
Target id: _cell_measurement_refln.hkl
Found explicit loop category alias: c for cell_measurement_refln
Target id: _atom_sites_cartn_transform.mat_13
Target id: _refine_diff.density_rms
Target id: _refln.f_meas
Target id: _atom_sites_cartn_transform.mat_32
Target id: _exptl_crystal_face.hkl
Found explicit loop category alias: f for exptl_crystal_face
Target id: _cell.reciprocal_metric_tensor
Found explicit loop category alias: c for cell
Target id: _atom_site_aniso.matrix_u
Found explicit loop category alias: a for atom_site_aniso
Target id: _space_group.multiplicity
Target id: _cell.atomic_mass
Target id: _refln.f_complex
Found explicit loop category alias: r for refln
Found category used as item tag: subscribing
Set sub_subject to atom_type_scat
Target id: _cell.reciprocal_orthogonal_matrix
Target id: _refln.a_meas
Target id: _refln.a_calc
Target id: _space_group_symop.id
Target id: _reflns_shell.d_res_limits
Found explicit loop category alias: s for reflns_shell
Target id: _atom_sites_cartn_transform.mat_22
Target id: _atom_type_scat.dispersion_imag
Found explicit loop category alias: q for atom_type_scat
Target id: _model_site.radius_contact
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Target id: _cell.reciprocal_length_c
Target id: _exptl_crystal.density_diffrn
Target id: _atom_site.cartn_xyz
Found explicit loop category alias: a for atom_site
Target id: _geom_contact.distance
Found explicit loop category alias: c for geom_contact
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refine_diff.density_min
Target id: _refln.form_factor_table
Found explicit loop category alias: r for refln
Target id: _refln.f_squared_meas
Target id: _atom_sites_cartn_transform.mat_33
Target id: _cell.convert_uij_to_betaij
Found explicit loop category alias: c for cell
Target id: _diffrn_refln.hkl
Found explicit loop category alias: a for diffrn_refln
Target id: geom_angle
WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods)
dmin = ciffile['_geom.bond_distance_min']
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for i in __loop_range1:
rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for j in __loop_range2:
if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]:
continue
v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i])
d1 = numpy.linalg.norm( v1)
if d1<dmin or d1>(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])):
continue
rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range3 = range(len(ciffile[__pycitems[0]]))
__loop_range3 = [a for a in __loop_range3 if a > j]
for k in __loop_range3:
if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]:
continue
v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i])
d2 = numpy.linalg.norm( v2)
if d2<dmin or d2>(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])):
continue
angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2)))))
__dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]})
__dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]})
__dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]})
__dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]})
__dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]})
__dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]})
__dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]})
__dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]})
Target id: _refln.sin_theta_over_lambda
Found explicit loop category alias: r for refln
Target id: _atom_type_scat.dispersion
Found explicit loop category alias: s for atom_type_scat
Target id: _cell.metric_tensor
Found explicit loop category alias: c for cell
Target id: _atom_sites_cartn_transform.vector
Target id: _model_site.fract_xyz
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refln.f_squared_meas_su
Target id: _reflns.limit_max
Found explicit loop category alias: t for reflns
Target id: _geom_bond.distance
Found explicit loop category alias: b for geom_bond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _atom_site.site_symmetry_multiplicity
Found explicit loop category alias: a for atom_site
Target id: _refine_diff.density_max
Target id: _exptl_crystal.f_000
Target id: _space_group_symop.rt
Target id: _refln.phase_calc
Target id: _diffrn_standard_refln.hkl
Found explicit loop category alias: d for diffrn_standard_refln
Target id: _atom_site.tensor_beta
Found explicit loop category alias: a for atom_site
Target id: _cell.volume
Found explicit loop category alias: c for cell
Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"]
Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }']
Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"]
Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }']
Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"]
ok
testChildPacketMultiKey (TestPyCIFRW.DicStructureTestCase)
Test that a case-insensitive child packet is included in attributes of parent category ... skipped 'Functionality not yet implemented'
testEnumDefault (TestPyCIFRW.DicStructureTestCase)
Test that we can obtain enumerated values ... Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }']
Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"]
WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods)
def AtomType (s,ciffile):
m = len( s)
n = 1
if m>1 and s[1] not in '0123456789':
n = 2
if m>2 and s[2] in '+-':
n = 3
if m>3 and s[3] in '+-':
n = 4
AtomType = s[0:n]
return AtomType
WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods)
def Closest (v,w,ciffile):
d = numpy.subtract(v,w)
t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d))
Closest = list( [drel_runtime.drel_add(v,t),t])
return Closest
WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods)
def Symop (n,t,ciffile):
d = drel_runtime.drel_add(t,5)
Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2]))
return Symop
Set sub_subject to space_group_symop
WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods)
def SymEquiv (c,x,ciffile):
s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop')
SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile))
return SymEquiv
WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods)
def SymKey (s,ciffile):
if s=='.':
n = 1
else:
n = int( s[0])
SymKey = n
return SymKey
WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods)
def SeitzFromJones (j,ciffile):
joneschrs = "123456xyz/,+- "
s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64')
axis = 0
sign = 1
inum = 0
for i in range(0,numpy.subtract(len( j),1)+1,1):
c = j[i]
if c not in joneschrs:
print( 'illegal char in symmetry xyz')
if c==' ':
continue
if c==',':
axis = drel_runtime.aug_add(axis,1)
inum = 0
sign = 1
elif c=='+':
sign = drel_runtime.drel_dot(+1,1)
elif c=='-':
sign = drel_runtime.drel_dot(-1,1)
elif c=='x':
s[axis,0] = sign
elif c=='y':
s[axis,1] = sign
elif c=='z':
s[axis,2] = sign
else:
if inum==0:
m = int( c)
if inum==1 and c!='/':
print( 'illegal num in symmetry xyz')
if inum==2:
n = int( c)
if n==5:
print( 'illegal translation in symmetry xyz')
s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1]
sign = 1
inum = drel_runtime.aug_add(inum,1)
SeitzFromJones = s
return SeitzFromJones
WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods)
def SymLat (s,ciffile):
if s[0]==' ':
v = StarList([5,5,5])
else:
v = StarList([int( s[2]),int( s[3]),int( s[4])])
SymLat = numpy.subtract(v,5)
return SymLat
_atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site.fract_x: is_value False provide_value False value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)']
_atom_site.fract_y: is_value False provide_value False value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)']
_atom_site.fract_z: is_value False provide_value False value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)']
_atom_site.u_iso_or_equiv: is_value False provide_value False value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)']
_atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani']
_atom_site.occupancy: is_value False provide_value False value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
Keyed packet: ['o2', '.4009(5)', '.5162(5)', '.2290(11)', '.033(3)', 'Uiso', '1.00000']
_atom_site_aniso.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.u_11: is_value False provide_value False value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)']
_atom_site_aniso.u_22: is_value False provide_value False value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)']
_atom_site_aniso.u_33: is_value False provide_value False value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)']
_atom_site_aniso.u_12: is_value False provide_value False value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)']
_atom_site_aniso.u_13: is_value False provide_value False value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)']
_atom_site_aniso.u_23: is_value False provide_value False value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)']
Keyed packet: ['o2', '.029(3)', '.031(3)', '.040(3)', '-.008(3)', '.015(2)', '-.010(2)']
CIF_CORE3.0.06 is a DDLm dictionary
Import mode All applied to following frames
['_reflns.limit_k_min', '_geom_torsion.atom_site_label_3', '_geom_angle.atom_site_label_3', '_cell_measurement_refln.index_l', '_atom_type.radius_bond', '_atom_site.label_component_2', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_31', '_diffrn_orient_refln.index_h', '_diffrn_reflns_transf_matrix.33', '_atom_site.label_component_6', '_atom_type_scat.cromer_mann_a4', '_geom_angle.site_symmetry_2', '_geom_bond.site_symmetry_2', '_atom_site_aniso.u_23', '_diffrn_reflns.limit_h_min', '_atom_sites_fract_transform.mat_21', '_geom_hbond.site_symmetry_d', '_atom_site.fract_x', '_atom_sites_cartn_transform.mat_23', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns_transf_matrix.12', '_atom_site.label', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_c', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.u_23_su', '_cell.angle_beta_su', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_33', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_orient_refln.angle_psi', '_atom_type.atomic_number', '_atom_site_aniso.b_13', '_atom_sites_cartn_transform.mat_31', '_display_colour.hue', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.32', '_diffrn_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_type.electron_count', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_1', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_12', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_refln.index_k', '_geom_torsion.site_symmetry_4', '_cell.angle_alpha_su', '_diffrn_refln.angle_theta', '_space_group.name_schoenflies', '_exptl_crystal_appearance.hue', '_atom_type_scat.dispersion_real_cu', '_display_colour.red', '_atom_site_aniso.u_12', '_atom_sites_fract_transform.mat_33', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_y', '_diffrn_orient_refln.angle_kappa', '_atom_site.cartn_z', '_diffrn_refln.counts_peak', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_12', '_exptl_crystal_face.index_k', '_atom_site.label_component_5', '_geom_hbond.site_symmetry_h', '_atom_sites_cartn_transform.mat_11', '_cell.angle_gamma', '_geom_torsion.site_symmetry_2', '_cell.angle_gamma_su', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.11', '_cell.length_a_su', '_diffrn_refln.angle_chi', '_geom_contact.atom_site_label_2', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_x', '_diffrn_refln.angle_psi', '_diffrn_refln.angle_phi', '_exptl_crystal_face.diffr_phi', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_33_su', '_reflns.limit_l_min', '_diffrn_reflns.limit_k_min', '_geom_angle.site_symmetry_1', '_diffrn_refln.index_k', '_reflns.limit_h_min', '_diffrn_orient_refln.index_l', '_reflns.limit_h_max', '_cell.length_c', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_0', '_geom_contact.atom_site_label_1', '_cell_measurement_refln.index_k', '_atom_site_aniso.b_23', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a3', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_22', '_cell.length_a', '_atom_site_aniso.u_22_su', '_display_colour.green', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.mat_11', '_diffrn_reflns_transf_matrix.31', '_atom_site.fract_y_su', '_atom_site_aniso.u_13_su', '_atom_site.label_component_4', '_cell.angle_alpha', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_22_su', '_atom_type.display_colour', '_atom_site_aniso.b_33_su', '_atom_site.cartn_y_su', '_diffrn_refln.counts_total', '_atom_sites_cartn_transform.vec_3', '_atom_sites_fract_transform.mat_32', '_refln.index_l', '_diffrn_orient_refln.angle_chi', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.21', '_geom_hbond.atom_site_label_a', '_diffrn_source.target', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.mat_32', '_cell_measurement_refln.index_h', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_bg_2', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_model_site.display_colour', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c1', '_atom_site.cartn_x_su', '_atom_site.fract_z', '_exptl_crystal_face.diffr_chi', '_diffrn_orient_matrix.ub_33', '_diffrn_orient_matrix.ub_21', '_geom_torsion.atom_site_label_2', '_diffrn_orient_matrix.ub_13', '_model_site.symop', '_atom_site_aniso.b_22', '_cell.length_b', '_space_group.name_h-m_ref', '_geom_angle.site_symmetry_3', '_diffrn_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.index_h', '_diffrn_orient_matrix.ub_12', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site_aniso.b_11_su', '_cell.length_c_su', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_11', '_geom_torsion.site_symmetry_1', '_atom_sites_fract_transform.vec_1', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_h_max', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.diffr_kappa', '_exptl_crystal_face.index_l', '_atom_sites_cartn_transform.mat_33', '_atom_site.cartn_z_su', '_atom_site_aniso.u_22', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_x_su', '_atom_type_scat.cromer_mann_b1', '_geom_bond.site_symmetry_1', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.b_23_su', '_geom_torsion.atom_site_label_4', '_diffrn_standard_refln.index_k', '_atom_type_scat.hi_ang_fox_c3', '_atom_type_scat.dispersion_imag_mo', '_cell.length_b_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_reflns_transf_matrix.22', '_geom_hbond.atom_site_label_h', '_reflns.limit_k_max', '_refln.index_h', '_exptl_crystal_face.diffr_psi', '_reflns.limit_l_max', '_atom_site_aniso.u_12_su', '_atom_site_aniso.b_12', '_refln.index_k', '_geom_angle.atom_site_label_1', '_atom_type.atomic_mass', '_diffrn_refln.index_l', '_atom_site_aniso.b_12_su', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.hi_ang_fox_c0']
TEMPL_ATTR1.4.08 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_attr.cif to cached dictionaries
COM_VAL1.4.05 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_enum.cif to cached dictionaries
Loopable cats:['geom_torsion', 'diffrn_standard_refln', 'audit_author', 'diffrn_radiation_wavelength', 'atom_type', 'journal_index', 'space_group_symop', 'publ_contact_author', 'diffrn_reflns_class', 'citation_author', 'valence_param', 'geom_contact', 'citation', 'geom_bond', 'diffrn_orient_refln', 'model_site', 'publ_author', 'space_group_wyckoff', 'diffrn_attenuator', 'publ_body', 'valence_ref', 'space_group_generator', 'chemical_conn_bond', 'reflns_class', 'atom_site_aniso', 'atom_type_scat', 'geom_hbond', 'audit_link', 'display_colour', 'refine_ls_class', 'atom_site', 'diffrn_refln', 'citation_editor', 'exptl_crystal_face', 'reflns_scale', 'audit_contact_author', 'chemical_conn_atom', 'diffrn_scale_group', 'geom_angle', 'refln', 'publ_manuscript_incl_extra', 'cell_measurement_refln', 'reflns_shell']
Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']}
Expansion cat/obj values: {('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su']}
Keys for categories{'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_author': [['_audit_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'space_group_symop': [['_space_group_symop.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'valence_param': [['_valence_param.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation': [['_citation.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'publ_author': [['_publ_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_body': [['_publ_body.label']], 'valence_ref': [['_valence_ref.id']], 'space_group_generator': [['_space_group_generator.key']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_link': [['_audit_link.block_code']], 'display_colour': [['_display_colour.hue']], 'refine_ls_class': [['_refine_ls_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'audit_contact_author': [['_audit_contact_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']]}
Doing full dictionary initialisation
Target id: geom_torsion
Syntax error at position 1410, line 79289 token =, value =
Surrounding text: .atom_site_label_1 = m1.label
.atom_site_label_2 *= m2.label
.atom_site_label_3 = m3.label
Syntax error in method for geom_torsion; leaving as is
("<class 'SyntaxError'>", 'SyntaxError()')
File "/<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel
meth_ast = parser.parse(drel_expr+"\n",lexer=lexer)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse
return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack
tok = call_errorfunc(self.errorfunc, errtoken, self)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc
r = errorfunc(token)
File "/<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error
raise SyntaxError
None
Target id: _cell.orthogonal_matrix
Found explicit loop category alias: c for cell
Target id: _cell.reciprocal_length_b
Target id: _display_colour.rgb
Found explicit loop category alias: c for display_colour
Target id: _cell.vector_a
Target id: _geom_hbond.distance_ha
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _cell.reciprocal_vector_c
Found explicit loop category alias: c for cell
Target id: _space_group_symop.r
Target id: _refln.b_calc
Target id: _geom_hbond.angle_dha
Found explicit loop category alias: a for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _atom_sites_fract_transform.matrix
Found explicit loop category alias: a for atom_sites_fract_transform
Target id: _atom_site.type_symbol
Target id: atom_type
WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods)
typelist = list()
__pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_1', '_atom_site.restraints', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_23_su', '_atom_site.B_iso_or_equiv', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.label_component_2', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site.label_component_4', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_y', '_atom_site.Cartn_z_su', '_atom_site.type_symbol', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.label', '_atom_site.label_component_5', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.fract_xyz', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11_su', '_atom_site.description', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.occupancy_su', '_atom_site.disorder_assembly', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11', '_atom_site.constraints', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_22_su', '_atom_site.site_symmetry_order', '_atom_site.attached_hydrogens', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.occupancy', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_atom_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile)
if type not in typelist:
typelist = drel_runtime.aug_append(typelist,type)
for type in copy(typelist):
__dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]})
__dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']})
Target id: _space_group_symop.seitz_matrix
Target id: _atom_sites_cartn_transform.mat_23
Target id: _atom_type.radius_contact
Target id: _diffrn_orient_matrix.ubij
Found explicit loop category alias: o for diffrn_orient_matrix
Target id: _diffrn_orient_refln.hkl
Found explicit loop category alias: a for diffrn_orient_refln
Target id: _cell.vector_c
Target id: _cell.convert_uiso_to_uij
Found explicit loop category alias: c for cell
Target id: _geom_hbond.distance_da
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refln.hkl
Found explicit loop category alias: r for refln
Target id: _diffrn_reflns_transf_matrix.tij
Found explicit loop category alias: t for diffrn_reflns_transf_matrix
Target id: _diffrn_reflns.limit_max
Found explicit loop category alias: t for diffrn_reflns
Target id: _atom_sites_cartn_transform.mat_31
Target id: _refln.d_spacing
Target id: _refln.intensity_calc
Target id: _cell.reciprocal_angle_alpha
Found explicit loop category alias: c for cell
Target id: _refln.b_meas
Target id: _cell.vector_b
Target id: geom_contact
WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods)
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr'])
rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for __pi2 in __loop_range2:
if ciffile["_model_site.symop"][__pi2]!='1_555':
continue
radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2])
radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2])
label = ciffile["_model_site.label"][__pi2]
__pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_space_group_symop.id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range3 = range(len(ciffile[__pycitems[0]]))
for ns in __loop_range3:
axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns])
for i in range(drel_runtime.drel_dot(-1,2),2+1,1):
for j in range(drel_runtime.drel_dot(-1,2),2+1,1):
for k in range(drel_runtime.drel_dot(-1,2),2+1,1):
tran = list( StarList([i,j,k]))
bxyz = drel_runtime.drel_add(axyz,tran)
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz)
d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1]))
if d<radb or d>radc:
continue
__dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]})
__dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]})
__dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]})
__dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]})
__dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]})
Target id: _atom_type_scat.cromer_mann_coeffs
Found explicit loop category alias: t for atom_type_scat
Target id: _atom_sites_fract_transform.vector
Found explicit loop category alias: t for atom_sites_fract_transform
Target id: _exptl_crystal.colour
Target id: geom_bond
WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods)
dmin = ciffile['_geom.bond_distance_min']
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for i in __loop_range1:
rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for j in __loop_range2:
if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]:
continue
d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j]))
if d<dmin or d>(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])):
continue
__dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]})
__dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]})
__dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]})
__dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]})
__dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]})
Target id: _atom_type.key
Target id: model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Found category used as item tag: subscribing
Set sub_subject to atom_type
WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods)
atomlist = list()
__pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_1', '_atom_site.restraints', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_23_su', '_atom_site.B_iso_or_equiv', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.label_component_2', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site.label_component_4', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_y', '_atom_site.Cartn_z_su', '_atom_site.type_symbol', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.label', '_atom_site.label_component_5', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.fract_xyz', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11_su', '_atom_site.description', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.occupancy_su', '_atom_site.disorder_assembly', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11', '_atom_site.constraints', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_22_su', '_atom_site.site_symmetry_order', '_atom_site.attached_hydrogens', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.occupancy', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_atom_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
axyz = ciffile["_atom_site.fract_xyz"][__pi1]
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz)
radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond')
radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact')
ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"])
atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0]))
molelist = list()
dmin = ciffile['_geom.bond_distance_min']
m = 0
n = 0
for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist):
if m1!=0:
continue
m = drel_runtime.aug_add(m,1)
n = drel_runtime.aug_add(n,1)
molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m]))
atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m]))
while True:
connect = "no"
for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist):
if m2!=m:
continue
for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist):
dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_space_group_symop.id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for ns in __loop_range2:
axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns])
bxyz,tran = Closest( axyz,a2,ciffile)
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz)
d = numpy.linalg.norm( numpy.subtract(cxyz,c2))
if d>dmin and d<dmax:
ls = list( [ls3[0],Symop( drel_runtime.drel_add(ns,1),tran,ciffile)])
if ls not in drel_runtime.drel_strip( molelist,0):
n = drel_runtime.aug_add(n,1)
molelist = drel_runtime.aug_append(molelist,StarList([ls,bxyz,cxyz,rb3,rc3,n,m]))
atomlist = drel_runtime.aug_remove(atomlist,StarList([ls3,a3,c3,rb3,rc3,m]))
connect = "yes"
if connect=="no":
break
for ls,ax,cx,rb,rc,n,m in copy(molelist):
__dreltarget.update({'_model_site.label':__dreltarget.get('_model_site.label',[])+[ls[0]]})
__dreltarget.update({'_model_site.symop':__dreltarget.get('_model_site.symop',[])+[ls[1]]})
__dreltarget.update({'_model_site.fract_xyz':__dreltarget.get('_model_site.fract_xyz',[])+[ax]})
__dreltarget.update({'_model_site.Cartn_xyz':__dreltarget.get('_model_site.Cartn_xyz',[])+[cx]})
__dreltarget.update({'_model_site.radius_bond':__dreltarget.get('_model_site.radius_bond',[])+[rb]})
__dreltarget.update({'_model_site.radius_contact':__dreltarget.get('_model_site.radius_contact',[])+[rc]})
__dreltarget.update({'_model_site.index':__dreltarget.get('_model_site.index',[])+[n]})
__dreltarget.update({'_model_site.mole_index':__dreltarget.get('_model_site.mole_index',[])+[m]})
Target id: _atom_type.number_in_cell
Found explicit loop category alias: t for atom_type
Target id: _cell.reciprocal_length_a
Target id: _atom_type_scat.hi_ang_fox_coeffs
Found explicit loop category alias: t for atom_type_scat
Target id: _cell.reciprocal_angle_gamma
Found explicit loop category alias: c for cell
Target id: _atom_sites_cartn_transform.mat_12
Target id: _atom_sites_cartn_transform.matrix
Target id: _atom_sites_cartn_transform.mat_11
Target id: _refine_ls.r_factor_all
Target id: _atom_site_aniso.matrix_b
Found explicit loop category alias: a for atom_site_aniso
Target id: _space_group.crystal_system
Target id: _atom_type_scat.dispersion_real
Found explicit loop category alias: q for atom_type_scat
Target id: _geom_hbond.distance_dh
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _model_site.adp_matrix_beta
Found explicit loop category alias: m for model_site
Set sub_subject to atom_site
Set sub_subject to space_group_symop
Target id: _refine_ls.f_calc_precision
Target id: _model_site.type_symbol
Target id: _cell.reciprocal_vector_b
Found explicit loop category alias: c for cell
Target id: _refln.f_calc
Target id: _cell.reciprocal_vector_a
Found explicit loop category alias: c for cell
Target id: _atom_site_aniso.type_symbol
Target id: _diffrn_reflns.limit_min
Found explicit loop category alias: t for diffrn_reflns
Target id: _geom_angle.value
Found explicit loop category alias: a for geom_angle
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _model_site.cartn_xyz
Found explicit loop category alias: m for model_site
Target id: _atom_sites_cartn_transform.mat_21
Target id: _space_group_symop.t
Target id: _reflns.limit_min
Found explicit loop category alias: t for reflns
Target id: _cell.reciprocal_angle_beta
Found explicit loop category alias: c for cell
Target id: _refln.f_meas_su
Target id: _model_site.adp_eigen_system
Target id: _model_site.radius_bond
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Target id: _atom_site.fract_xyz
Found explicit loop category alias: a for atom_site
Target id: _refln.f_squared_calc
Target id: _cell_measurement_refln.hkl
Found explicit loop category alias: c for cell_measurement_refln
Target id: _atom_sites_cartn_transform.mat_13
Target id: _refine_diff.density_rms
Target id: _refln.f_meas
Target id: _atom_sites_cartn_transform.mat_32
Target id: _exptl_crystal_face.hkl
Found explicit loop category alias: f for exptl_crystal_face
Target id: _cell.reciprocal_metric_tensor
Found explicit loop category alias: c for cell
Target id: _atom_site_aniso.matrix_u
Found explicit loop category alias: a for atom_site_aniso
Target id: _space_group.multiplicity
Target id: _cell.atomic_mass
Target id: _refln.f_complex
Found explicit loop category alias: r for refln
Found category used as item tag: subscribing
Set sub_subject to atom_type_scat
Target id: _cell.reciprocal_orthogonal_matrix
Target id: _refln.a_meas
Target id: _refln.a_calc
Target id: _space_group_symop.id
Target id: _reflns_shell.d_res_limits
Found explicit loop category alias: s for reflns_shell
Target id: _atom_sites_cartn_transform.mat_22
Target id: _atom_type_scat.dispersion_imag
Found explicit loop category alias: q for atom_type_scat
Target id: _model_site.radius_contact
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Target id: _cell.reciprocal_length_c
Target id: _exptl_crystal.density_diffrn
Target id: _atom_site.cartn_xyz
Found explicit loop category alias: a for atom_site
Target id: _geom_contact.distance
Found explicit loop category alias: c for geom_contact
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refine_diff.density_min
Target id: _refln.form_factor_table
Found explicit loop category alias: r for refln
Target id: _refln.f_squared_meas
Target id: _atom_sites_cartn_transform.mat_33
Target id: _cell.convert_uij_to_betaij
Found explicit loop category alias: c for cell
Target id: _diffrn_refln.hkl
Found explicit loop category alias: a for diffrn_refln
Target id: geom_angle
WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods)
dmin = ciffile['_geom.bond_distance_min']
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for i in __loop_range1:
rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for j in __loop_range2:
if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]:
continue
v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i])
d1 = numpy.linalg.norm( v1)
if d1<dmin or d1>(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])):
continue
rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range3 = range(len(ciffile[__pycitems[0]]))
__loop_range3 = [a for a in __loop_range3 if a > j]
for k in __loop_range3:
if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]:
continue
v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i])
d2 = numpy.linalg.norm( v2)
if d2<dmin or d2>(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])):
continue
angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2)))))
__dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]})
__dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]})
__dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]})
__dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]})
__dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]})
__dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]})
__dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]})
__dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]})
Target id: _refln.sin_theta_over_lambda
Found explicit loop category alias: r for refln
Target id: _atom_type_scat.dispersion
Found explicit loop category alias: s for atom_type_scat
Target id: _cell.metric_tensor
Found explicit loop category alias: c for cell
Target id: _atom_sites_cartn_transform.vector
Target id: _model_site.fract_xyz
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refln.f_squared_meas_su
Target id: _reflns.limit_max
Found explicit loop category alias: t for reflns
Target id: _geom_bond.distance
Found explicit loop category alias: b for geom_bond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _atom_site.site_symmetry_multiplicity
Found explicit loop category alias: a for atom_site
Target id: _refine_diff.density_max
Target id: _exptl_crystal.f_000
Target id: _space_group_symop.rt
Target id: _refln.phase_calc
Target id: _diffrn_standard_refln.hkl
Found explicit loop category alias: d for diffrn_standard_refln
Target id: _atom_site.tensor_beta
Found explicit loop category alias: a for atom_site
Target id: _cell.volume
Found explicit loop category alias: c for cell
Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"]
Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }']
Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"]
Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }']
Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"]
ok
testEquivKey (TestPyCIFRW.DicStructureTestCase)
Test that we can identify equivalent key datanames ... Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }']
Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"]
WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods)
def AtomType (s,ciffile):
m = len( s)
n = 1
if m>1 and s[1] not in '0123456789':
n = 2
if m>2 and s[2] in '+-':
n = 3
if m>3 and s[3] in '+-':
n = 4
AtomType = s[0:n]
return AtomType
WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods)
def Closest (v,w,ciffile):
d = numpy.subtract(v,w)
t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d))
Closest = list( [drel_runtime.drel_add(v,t),t])
return Closest
WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods)
def Symop (n,t,ciffile):
d = drel_runtime.drel_add(t,5)
Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2]))
return Symop
Set sub_subject to space_group_symop
WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods)
def SymEquiv (c,x,ciffile):
s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop')
SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile))
return SymEquiv
WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods)
def SymKey (s,ciffile):
if s=='.':
n = 1
else:
n = int( s[0])
SymKey = n
return SymKey
WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods)
def SeitzFromJones (j,ciffile):
joneschrs = "123456xyz/,+- "
s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64')
axis = 0
sign = 1
inum = 0
for i in range(0,numpy.subtract(len( j),1)+1,1):
c = j[i]
if c not in joneschrs:
print( 'illegal char in symmetry xyz')
if c==' ':
continue
if c==',':
axis = drel_runtime.aug_add(axis,1)
inum = 0
sign = 1
elif c=='+':
sign = drel_runtime.drel_dot(+1,1)
elif c=='-':
sign = drel_runtime.drel_dot(-1,1)
elif c=='x':
s[axis,0] = sign
elif c=='y':
s[axis,1] = sign
elif c=='z':
s[axis,2] = sign
else:
if inum==0:
m = int( c)
if inum==1 and c!='/':
print( 'illegal num in symmetry xyz')
if inum==2:
n = int( c)
if n==5:
print( 'illegal translation in symmetry xyz')
s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1]
sign = 1
inum = drel_runtime.aug_add(inum,1)
SeitzFromJones = s
return SeitzFromJones
WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods)
def SymLat (s,ciffile):
if s[0]==' ':
v = StarList([5,5,5])
else:
v = StarList([int( s[2]),int( s[3]),int( s[4])])
SymLat = numpy.subtract(v,5)
return SymLat
All recursive calls will set allow_defaults to False
Recursion watch: call stack: ['_atom_type.radius_bond']
Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])]
Warning: no way of deriving item _atom_type.radius_bond, allow_defaults is False
All recursive calls will set allow_defaults to True
Recursion watch: call stack: ['_atom_type.radius_bond']
Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])]
_atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H']
Indexed on _atom_type.symbol to get [0.74, 0.77, 0.37] for ['o', 'c', 'h']
Adding _atom_type.radius_bond, found pre-existing names: ['_atom_type.symbol', '_atom_type.number_in_cell', '_atom_type.oxidation_number', '_atom_type.atomic_mass']
_atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H']
_atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37]
Turning [0.74, 0.77, 0.37] into string
Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal']}
Set _atom_type.radius_bond to derived value [0.74, 0.77, 0.37]
CIF_CORE3.0.06 is a DDLm dictionary
Import mode All applied to following frames
['_reflns.limit_k_min', '_geom_torsion.atom_site_label_3', '_geom_angle.atom_site_label_3', '_cell_measurement_refln.index_l', '_atom_type.radius_bond', '_atom_site.label_component_2', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_31', '_diffrn_orient_refln.index_h', '_diffrn_reflns_transf_matrix.33', '_atom_site.label_component_6', '_atom_type_scat.cromer_mann_a4', '_geom_angle.site_symmetry_2', '_geom_bond.site_symmetry_2', '_atom_site_aniso.u_23', '_diffrn_reflns.limit_h_min', '_atom_sites_fract_transform.mat_21', '_geom_hbond.site_symmetry_d', '_atom_site.fract_x', '_atom_sites_cartn_transform.mat_23', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns_transf_matrix.12', '_atom_site.label', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_c', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.u_23_su', '_cell.angle_beta_su', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_33', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_orient_refln.angle_psi', '_atom_type.atomic_number', '_atom_site_aniso.b_13', '_atom_sites_cartn_transform.mat_31', '_display_colour.hue', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.32', '_diffrn_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_type.electron_count', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_1', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_12', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_refln.index_k', '_geom_torsion.site_symmetry_4', '_cell.angle_alpha_su', '_diffrn_refln.angle_theta', '_space_group.name_schoenflies', '_exptl_crystal_appearance.hue', '_atom_type_scat.dispersion_real_cu', '_display_colour.red', '_atom_site_aniso.u_12', '_atom_sites_fract_transform.mat_33', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_y', '_diffrn_orient_refln.angle_kappa', '_atom_site.cartn_z', '_diffrn_refln.counts_peak', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_12', '_exptl_crystal_face.index_k', '_atom_site.label_component_5', '_geom_hbond.site_symmetry_h', '_atom_sites_cartn_transform.mat_11', '_cell.angle_gamma', '_geom_torsion.site_symmetry_2', '_cell.angle_gamma_su', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.11', '_cell.length_a_su', '_diffrn_refln.angle_chi', '_geom_contact.atom_site_label_2', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_x', '_diffrn_refln.angle_psi', '_diffrn_refln.angle_phi', '_exptl_crystal_face.diffr_phi', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_33_su', '_reflns.limit_l_min', '_diffrn_reflns.limit_k_min', '_geom_angle.site_symmetry_1', '_diffrn_refln.index_k', '_reflns.limit_h_min', '_diffrn_orient_refln.index_l', '_reflns.limit_h_max', '_cell.length_c', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_0', '_geom_contact.atom_site_label_1', '_cell_measurement_refln.index_k', '_atom_site_aniso.b_23', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a3', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_22', '_cell.length_a', '_atom_site_aniso.u_22_su', '_display_colour.green', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.mat_11', '_diffrn_reflns_transf_matrix.31', '_atom_site.fract_y_su', '_atom_site_aniso.u_13_su', '_atom_site.label_component_4', '_cell.angle_alpha', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_22_su', '_atom_type.display_colour', '_atom_site_aniso.b_33_su', '_atom_site.cartn_y_su', '_diffrn_refln.counts_total', '_atom_sites_cartn_transform.vec_3', '_atom_sites_fract_transform.mat_32', '_refln.index_l', '_diffrn_orient_refln.angle_chi', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.21', '_geom_hbond.atom_site_label_a', '_diffrn_source.target', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.mat_32', '_cell_measurement_refln.index_h', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_bg_2', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_model_site.display_colour', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c1', '_atom_site.cartn_x_su', '_atom_site.fract_z', '_exptl_crystal_face.diffr_chi', '_diffrn_orient_matrix.ub_33', '_diffrn_orient_matrix.ub_21', '_geom_torsion.atom_site_label_2', '_diffrn_orient_matrix.ub_13', '_model_site.symop', '_atom_site_aniso.b_22', '_cell.length_b', '_space_group.name_h-m_ref', '_geom_angle.site_symmetry_3', '_diffrn_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.index_h', '_diffrn_orient_matrix.ub_12', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site_aniso.b_11_su', '_cell.length_c_su', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_11', '_geom_torsion.site_symmetry_1', '_atom_sites_fract_transform.vec_1', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_h_max', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.diffr_kappa', '_exptl_crystal_face.index_l', '_atom_sites_cartn_transform.mat_33', '_atom_site.cartn_z_su', '_atom_site_aniso.u_22', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_x_su', '_atom_type_scat.cromer_mann_b1', '_geom_bond.site_symmetry_1', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.b_23_su', '_geom_torsion.atom_site_label_4', '_diffrn_standard_refln.index_k', '_atom_type_scat.hi_ang_fox_c3', '_atom_type_scat.dispersion_imag_mo', '_cell.length_b_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_reflns_transf_matrix.22', '_geom_hbond.atom_site_label_h', '_reflns.limit_k_max', '_refln.index_h', '_exptl_crystal_face.diffr_psi', '_reflns.limit_l_max', '_atom_site_aniso.u_12_su', '_atom_site_aniso.b_12', '_refln.index_k', '_geom_angle.atom_site_label_1', '_atom_type.atomic_mass', '_diffrn_refln.index_l', '_atom_site_aniso.b_12_su', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.hi_ang_fox_c0']
TEMPL_ATTR1.4.08 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_attr.cif to cached dictionaries
COM_VAL1.4.05 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_enum.cif to cached dictionaries
Loopable cats:['geom_torsion', 'diffrn_standard_refln', 'audit_author', 'diffrn_radiation_wavelength', 'atom_type', 'journal_index', 'space_group_symop', 'publ_contact_author', 'diffrn_reflns_class', 'citation_author', 'valence_param', 'geom_contact', 'citation', 'geom_bond', 'diffrn_orient_refln', 'model_site', 'publ_author', 'space_group_wyckoff', 'diffrn_attenuator', 'publ_body', 'valence_ref', 'space_group_generator', 'chemical_conn_bond', 'reflns_class', 'atom_site_aniso', 'atom_type_scat', 'geom_hbond', 'audit_link', 'display_colour', 'refine_ls_class', 'atom_site', 'diffrn_refln', 'citation_editor', 'exptl_crystal_face', 'reflns_scale', 'audit_contact_author', 'chemical_conn_atom', 'diffrn_scale_group', 'geom_angle', 'refln', 'publ_manuscript_incl_extra', 'cell_measurement_refln', 'reflns_shell']
Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']}
Expansion cat/obj values: {('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su']}
Keys for categories{'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_author': [['_audit_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'space_group_symop': [['_space_group_symop.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'valence_param': [['_valence_param.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation': [['_citation.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'publ_author': [['_publ_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_body': [['_publ_body.label']], 'valence_ref': [['_valence_ref.id']], 'space_group_generator': [['_space_group_generator.key']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_link': [['_audit_link.block_code']], 'display_colour': [['_display_colour.hue']], 'refine_ls_class': [['_refine_ls_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'audit_contact_author': [['_audit_contact_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']]}
Doing full dictionary initialisation
Target id: geom_torsion
Syntax error at position 1410, line 85343 token =, value =
Surrounding text: .atom_site_label_1 = m1.label
.atom_site_label_2 *= m2.label
.atom_site_label_3 = m3.label
Syntax error in method for geom_torsion; leaving as is
("<class 'SyntaxError'>", 'SyntaxError()')
File "/<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel
meth_ast = parser.parse(drel_expr+"\n",lexer=lexer)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse
return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack
tok = call_errorfunc(self.errorfunc, errtoken, self)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc
r = errorfunc(token)
File "/<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error
raise SyntaxError
None
Target id: _cell.orthogonal_matrix
Found explicit loop category alias: c for cell
Target id: _cell.reciprocal_length_b
Target id: _display_colour.rgb
Found explicit loop category alias: c for display_colour
Target id: _cell.vector_a
Target id: _geom_hbond.distance_ha
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _cell.reciprocal_vector_c
Found explicit loop category alias: c for cell
Target id: _space_group_symop.r
Target id: _refln.b_calc
Target id: _geom_hbond.angle_dha
Found explicit loop category alias: a for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _atom_sites_fract_transform.matrix
Found explicit loop category alias: a for atom_sites_fract_transform
Target id: _atom_site.type_symbol
Target id: atom_type
WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods)
typelist = list()
__pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_1', '_atom_site.restraints', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_23_su', '_atom_site.B_iso_or_equiv', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.label_component_2', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site.label_component_4', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_y', '_atom_site.Cartn_z_su', '_atom_site.type_symbol', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.label', '_atom_site.label_component_5', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.fract_xyz', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11_su', '_atom_site.description', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.occupancy_su', '_atom_site.disorder_assembly', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11', '_atom_site.constraints', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_22_su', '_atom_site.site_symmetry_order', '_atom_site.attached_hydrogens', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.occupancy', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_atom_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile)
if type not in typelist:
typelist = drel_runtime.aug_append(typelist,type)
for type in copy(typelist):
__dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]})
__dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']})
Target id: _space_group_symop.seitz_matrix
Target id: _atom_sites_cartn_transform.mat_23
Target id: _atom_type.radius_contact
Target id: _diffrn_orient_matrix.ubij
Found explicit loop category alias: o for diffrn_orient_matrix
Target id: _diffrn_orient_refln.hkl
Found explicit loop category alias: a for diffrn_orient_refln
Target id: _cell.vector_c
Target id: _cell.convert_uiso_to_uij
Found explicit loop category alias: c for cell
Target id: _geom_hbond.distance_da
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refln.hkl
Found explicit loop category alias: r for refln
Target id: _diffrn_reflns_transf_matrix.tij
Found explicit loop category alias: t for diffrn_reflns_transf_matrix
Target id: _diffrn_reflns.limit_max
Found explicit loop category alias: t for diffrn_reflns
Target id: _atom_sites_cartn_transform.mat_31
Target id: _refln.d_spacing
Target id: _refln.intensity_calc
Target id: _cell.reciprocal_angle_alpha
Found explicit loop category alias: c for cell
Target id: _refln.b_meas
Target id: _cell.vector_b
Target id: geom_contact
WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods)
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr'])
rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for __pi2 in __loop_range2:
if ciffile["_model_site.symop"][__pi2]!='1_555':
continue
radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2])
radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2])
label = ciffile["_model_site.label"][__pi2]
__pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_space_group_symop.id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range3 = range(len(ciffile[__pycitems[0]]))
for ns in __loop_range3:
axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns])
for i in range(drel_runtime.drel_dot(-1,2),2+1,1):
for j in range(drel_runtime.drel_dot(-1,2),2+1,1):
for k in range(drel_runtime.drel_dot(-1,2),2+1,1):
tran = list( StarList([i,j,k]))
bxyz = drel_runtime.drel_add(axyz,tran)
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz)
d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1]))
if d<radb or d>radc:
continue
__dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]})
__dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]})
__dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]})
__dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]})
__dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]})
Target id: _atom_type_scat.cromer_mann_coeffs
Found explicit loop category alias: t for atom_type_scat
Target id: _atom_sites_fract_transform.vector
Found explicit loop category alias: t for atom_sites_fract_transform
Target id: _exptl_crystal.colour
Target id: geom_bond
WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods)
dmin = ciffile['_geom.bond_distance_min']
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for i in __loop_range1:
rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for j in __loop_range2:
if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]:
continue
d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j]))
if d<dmin or d>(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])):
continue
__dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]})
__dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]})
__dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]})
__dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]})
__dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]})
Target id: _atom_type.key
Target id: model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Found category used as item tag: subscribing
Set sub_subject to atom_type
WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods)
atomlist = list()
__pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_1', '_atom_site.restraints', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_23_su', '_atom_site.B_iso_or_equiv', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.label_component_2', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site.label_component_4', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_y', '_atom_site.Cartn_z_su', '_atom_site.type_symbol', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.label', '_atom_site.label_component_5', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.fract_xyz', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11_su', '_atom_site.description', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.occupancy_su', '_atom_site.disorder_assembly', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11', '_atom_site.constraints', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_22_su', '_atom_site.site_symmetry_order', '_atom_site.attached_hydrogens', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.occupancy', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_atom_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
axyz = ciffile["_atom_site.fract_xyz"][__pi1]
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz)
radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond')
radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact')
ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"])
atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0]))
molelist = list()
dmin = ciffile['_geom.bond_distance_min']
m = 0
n = 0
for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist):
if m1!=0:
continue
m = drel_runtime.aug_add(m,1)
n = drel_runtime.aug_add(n,1)
molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m]))
atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m]))
while True:
connect = "no"
for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist):
if m2!=m:
continue
for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist):
dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_space_group_symop.id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for ns in __loop_range2:
axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns])
bxyz,tran = Closest( axyz,a2,ciffile)
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz)
d = numpy.linalg.norm( numpy.subtract(cxyz,c2))
if d>dmin and d<dmax:
ls = list( [ls3[0],Symop( drel_runtime.drel_add(ns,1),tran,ciffile)])
if ls not in drel_runtime.drel_strip( molelist,0):
n = drel_runtime.aug_add(n,1)
molelist = drel_runtime.aug_append(molelist,StarList([ls,bxyz,cxyz,rb3,rc3,n,m]))
atomlist = drel_runtime.aug_remove(atomlist,StarList([ls3,a3,c3,rb3,rc3,m]))
connect = "yes"
if connect=="no":
break
for ls,ax,cx,rb,rc,n,m in copy(molelist):
__dreltarget.update({'_model_site.label':__dreltarget.get('_model_site.label',[])+[ls[0]]})
__dreltarget.update({'_model_site.symop':__dreltarget.get('_model_site.symop',[])+[ls[1]]})
__dreltarget.update({'_model_site.fract_xyz':__dreltarget.get('_model_site.fract_xyz',[])+[ax]})
__dreltarget.update({'_model_site.Cartn_xyz':__dreltarget.get('_model_site.Cartn_xyz',[])+[cx]})
__dreltarget.update({'_model_site.radius_bond':__dreltarget.get('_model_site.radius_bond',[])+[rb]})
__dreltarget.update({'_model_site.radius_contact':__dreltarget.get('_model_site.radius_contact',[])+[rc]})
__dreltarget.update({'_model_site.index':__dreltarget.get('_model_site.index',[])+[n]})
__dreltarget.update({'_model_site.mole_index':__dreltarget.get('_model_site.mole_index',[])+[m]})
Target id: _atom_type.number_in_cell
Found explicit loop category alias: t for atom_type
Target id: _cell.reciprocal_length_a
Target id: _atom_type_scat.hi_ang_fox_coeffs
Found explicit loop category alias: t for atom_type_scat
Target id: _cell.reciprocal_angle_gamma
Found explicit loop category alias: c for cell
Target id: _atom_sites_cartn_transform.mat_12
Target id: _atom_sites_cartn_transform.matrix
Target id: _atom_sites_cartn_transform.mat_11
Target id: _refine_ls.r_factor_all
Target id: _atom_site_aniso.matrix_b
Found explicit loop category alias: a for atom_site_aniso
Target id: _space_group.crystal_system
Target id: _atom_type_scat.dispersion_real
Found explicit loop category alias: q for atom_type_scat
Target id: _geom_hbond.distance_dh
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _model_site.adp_matrix_beta
Found explicit loop category alias: m for model_site
Set sub_subject to atom_site
Set sub_subject to space_group_symop
Target id: _refine_ls.f_calc_precision
Target id: _model_site.type_symbol
Target id: _cell.reciprocal_vector_b
Found explicit loop category alias: c for cell
Target id: _refln.f_calc
Target id: _cell.reciprocal_vector_a
Found explicit loop category alias: c for cell
Target id: _atom_site_aniso.type_symbol
Target id: _diffrn_reflns.limit_min
Found explicit loop category alias: t for diffrn_reflns
Target id: _geom_angle.value
Found explicit loop category alias: a for geom_angle
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _model_site.cartn_xyz
Found explicit loop category alias: m for model_site
Target id: _atom_sites_cartn_transform.mat_21
Target id: _space_group_symop.t
Target id: _reflns.limit_min
Found explicit loop category alias: t for reflns
Target id: _cell.reciprocal_angle_beta
Found explicit loop category alias: c for cell
Target id: _refln.f_meas_su
Target id: _model_site.adp_eigen_system
Target id: _model_site.radius_bond
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Target id: _atom_site.fract_xyz
Found explicit loop category alias: a for atom_site
Target id: _refln.f_squared_calc
Target id: _cell_measurement_refln.hkl
Found explicit loop category alias: c for cell_measurement_refln
Target id: _atom_sites_cartn_transform.mat_13
Target id: _refine_diff.density_rms
Target id: _refln.f_meas
Target id: _atom_sites_cartn_transform.mat_32
Target id: _exptl_crystal_face.hkl
Found explicit loop category alias: f for exptl_crystal_face
Target id: _cell.reciprocal_metric_tensor
Found explicit loop category alias: c for cell
Target id: _atom_site_aniso.matrix_u
Found explicit loop category alias: a for atom_site_aniso
Target id: _space_group.multiplicity
Target id: _cell.atomic_mass
Target id: _refln.f_complex
Found explicit loop category alias: r for refln
Found category used as item tag: subscribing
Set sub_subject to atom_type_scat
Target id: _cell.reciprocal_orthogonal_matrix
Target id: _refln.a_meas
Target id: _refln.a_calc
Target id: _space_group_symop.id
Target id: _reflns_shell.d_res_limits
Found explicit loop category alias: s for reflns_shell
Target id: _atom_sites_cartn_transform.mat_22
Target id: _atom_type_scat.dispersion_imag
Found explicit loop category alias: q for atom_type_scat
Target id: _model_site.radius_contact
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Target id: _cell.reciprocal_length_c
Target id: _exptl_crystal.density_diffrn
Target id: _atom_site.cartn_xyz
Found explicit loop category alias: a for atom_site
Target id: _geom_contact.distance
Found explicit loop category alias: c for geom_contact
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refine_diff.density_min
Target id: _refln.form_factor_table
Found explicit loop category alias: r for refln
Target id: _refln.f_squared_meas
Target id: _atom_sites_cartn_transform.mat_33
Target id: _cell.convert_uij_to_betaij
Found explicit loop category alias: c for cell
Target id: _diffrn_refln.hkl
Found explicit loop category alias: a for diffrn_refln
Target id: geom_angle
WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods)
dmin = ciffile['_geom.bond_distance_min']
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for i in __loop_range1:
rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for j in __loop_range2:
if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]:
continue
v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i])
d1 = numpy.linalg.norm( v1)
if d1<dmin or d1>(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])):
continue
rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range3 = range(len(ciffile[__pycitems[0]]))
__loop_range3 = [a for a in __loop_range3 if a > j]
for k in __loop_range3:
if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]:
continue
v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i])
d2 = numpy.linalg.norm( v2)
if d2<dmin or d2>(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])):
continue
angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2)))))
__dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]})
__dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]})
__dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]})
__dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]})
__dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]})
__dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]})
__dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]})
__dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]})
Target id: _refln.sin_theta_over_lambda
Found explicit loop category alias: r for refln
Target id: _atom_type_scat.dispersion
Found explicit loop category alias: s for atom_type_scat
Target id: _cell.metric_tensor
Found explicit loop category alias: c for cell
Target id: _atom_sites_cartn_transform.vector
Target id: _model_site.fract_xyz
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refln.f_squared_meas_su
Target id: _reflns.limit_max
Found explicit loop category alias: t for reflns
Target id: _geom_bond.distance
Found explicit loop category alias: b for geom_bond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _atom_site.site_symmetry_multiplicity
Found explicit loop category alias: a for atom_site
Target id: _refine_diff.density_max
Target id: _exptl_crystal.f_000
Target id: _space_group_symop.rt
Target id: _refln.phase_calc
Target id: _diffrn_standard_refln.hkl
Found explicit loop category alias: d for diffrn_standard_refln
Target id: _atom_site.tensor_beta
Found explicit loop category alias: a for atom_site
Target id: _cell.volume
Found explicit loop category alias: c for cell
Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"]
Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }']
Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"]
Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }']
Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"]
ok
testIntegerFilter (TestPyCIFRW.DicStructureTestCase)
Test construction of a block that is filtered from another category ... Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }']
Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"]
WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods)
def AtomType (s,ciffile):
m = len( s)
n = 1
if m>1 and s[1] not in '0123456789':
n = 2
if m>2 and s[2] in '+-':
n = 3
if m>3 and s[3] in '+-':
n = 4
AtomType = s[0:n]
return AtomType
WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods)
def Closest (v,w,ciffile):
d = numpy.subtract(v,w)
t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d))
Closest = list( [drel_runtime.drel_add(v,t),t])
return Closest
WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods)
def Symop (n,t,ciffile):
d = drel_runtime.drel_add(t,5)
Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2]))
return Symop
Set sub_subject to space_group_symop
WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods)
def SymEquiv (c,x,ciffile):
s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop')
SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile))
return SymEquiv
WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods)
def SymKey (s,ciffile):
if s=='.':
n = 1
else:
n = int( s[0])
SymKey = n
return SymKey
WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods)
def SeitzFromJones (j,ciffile):
joneschrs = "123456xyz/,+- "
s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64')
axis = 0
sign = 1
inum = 0
for i in range(0,numpy.subtract(len( j),1)+1,1):
c = j[i]
if c not in joneschrs:
print( 'illegal char in symmetry xyz')
if c==' ':
continue
if c==',':
axis = drel_runtime.aug_add(axis,1)
inum = 0
sign = 1
elif c=='+':
sign = drel_runtime.drel_dot(+1,1)
elif c=='-':
sign = drel_runtime.drel_dot(-1,1)
elif c=='x':
s[axis,0] = sign
elif c=='y':
s[axis,1] = sign
elif c=='z':
s[axis,2] = sign
else:
if inum==0:
m = int( c)
if inum==1 and c!='/':
print( 'illegal num in symmetry xyz')
if inum==2:
n = int( c)
if n==5:
print( 'illegal translation in symmetry xyz')
s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1]
sign = 1
inum = drel_runtime.aug_add(inum,1)
SeitzFromJones = s
return SeitzFromJones
WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods)
def SymLat (s,ciffile):
if s[0]==' ':
v = StarList([5,5,5])
else:
v = StarList([int( s[2]),int( s[3]),int( s[4])])
SymLat = numpy.subtract(v,5)
return SymLat
CIF_CORE3.0.06 is a DDLm dictionary
Import mode All applied to following frames
['_reflns.limit_k_min', '_geom_torsion.atom_site_label_3', '_geom_angle.atom_site_label_3', '_cell_measurement_refln.index_l', '_atom_type.radius_bond', '_atom_site.label_component_2', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_31', '_diffrn_orient_refln.index_h', '_diffrn_reflns_transf_matrix.33', '_atom_site.label_component_6', '_atom_type_scat.cromer_mann_a4', '_geom_angle.site_symmetry_2', '_geom_bond.site_symmetry_2', '_atom_site_aniso.u_23', '_diffrn_reflns.limit_h_min', '_atom_sites_fract_transform.mat_21', '_geom_hbond.site_symmetry_d', '_atom_site.fract_x', '_atom_sites_cartn_transform.mat_23', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns_transf_matrix.12', '_atom_site.label', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_c', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.u_23_su', '_cell.angle_beta_su', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_33', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_orient_refln.angle_psi', '_atom_type.atomic_number', '_atom_site_aniso.b_13', '_atom_sites_cartn_transform.mat_31', '_display_colour.hue', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.32', '_diffrn_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_type.electron_count', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_1', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_12', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_refln.index_k', '_geom_torsion.site_symmetry_4', '_cell.angle_alpha_su', '_diffrn_refln.angle_theta', '_space_group.name_schoenflies', '_exptl_crystal_appearance.hue', '_atom_type_scat.dispersion_real_cu', '_display_colour.red', '_atom_site_aniso.u_12', '_atom_sites_fract_transform.mat_33', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_y', '_diffrn_orient_refln.angle_kappa', '_atom_site.cartn_z', '_diffrn_refln.counts_peak', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_12', '_exptl_crystal_face.index_k', '_atom_site.label_component_5', '_geom_hbond.site_symmetry_h', '_atom_sites_cartn_transform.mat_11', '_cell.angle_gamma', '_geom_torsion.site_symmetry_2', '_cell.angle_gamma_su', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.11', '_cell.length_a_su', '_diffrn_refln.angle_chi', '_geom_contact.atom_site_label_2', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_x', '_diffrn_refln.angle_psi', '_diffrn_refln.angle_phi', '_exptl_crystal_face.diffr_phi', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_33_su', '_reflns.limit_l_min', '_diffrn_reflns.limit_k_min', '_geom_angle.site_symmetry_1', '_diffrn_refln.index_k', '_reflns.limit_h_min', '_diffrn_orient_refln.index_l', '_reflns.limit_h_max', '_cell.length_c', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_0', '_geom_contact.atom_site_label_1', '_cell_measurement_refln.index_k', '_atom_site_aniso.b_23', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a3', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_22', '_cell.length_a', '_atom_site_aniso.u_22_su', '_display_colour.green', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.mat_11', '_diffrn_reflns_transf_matrix.31', '_atom_site.fract_y_su', '_atom_site_aniso.u_13_su', '_atom_site.label_component_4', '_cell.angle_alpha', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_22_su', '_atom_type.display_colour', '_atom_site_aniso.b_33_su', '_atom_site.cartn_y_su', '_diffrn_refln.counts_total', '_atom_sites_cartn_transform.vec_3', '_atom_sites_fract_transform.mat_32', '_refln.index_l', '_diffrn_orient_refln.angle_chi', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.21', '_geom_hbond.atom_site_label_a', '_diffrn_source.target', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.mat_32', '_cell_measurement_refln.index_h', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_bg_2', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_model_site.display_colour', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c1', '_atom_site.cartn_x_su', '_atom_site.fract_z', '_exptl_crystal_face.diffr_chi', '_diffrn_orient_matrix.ub_33', '_diffrn_orient_matrix.ub_21', '_geom_torsion.atom_site_label_2', '_diffrn_orient_matrix.ub_13', '_model_site.symop', '_atom_site_aniso.b_22', '_cell.length_b', '_space_group.name_h-m_ref', '_geom_angle.site_symmetry_3', '_diffrn_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.index_h', '_diffrn_orient_matrix.ub_12', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site_aniso.b_11_su', '_cell.length_c_su', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_11', '_geom_torsion.site_symmetry_1', '_atom_sites_fract_transform.vec_1', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_h_max', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.diffr_kappa', '_exptl_crystal_face.index_l', '_atom_sites_cartn_transform.mat_33', '_atom_site.cartn_z_su', '_atom_site_aniso.u_22', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_x_su', '_atom_type_scat.cromer_mann_b1', '_geom_bond.site_symmetry_1', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.b_23_su', '_geom_torsion.atom_site_label_4', '_diffrn_standard_refln.index_k', '_atom_type_scat.hi_ang_fox_c3', '_atom_type_scat.dispersion_imag_mo', '_cell.length_b_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_reflns_transf_matrix.22', '_geom_hbond.atom_site_label_h', '_reflns.limit_k_max', '_refln.index_h', '_exptl_crystal_face.diffr_psi', '_reflns.limit_l_max', '_atom_site_aniso.u_12_su', '_atom_site_aniso.b_12', '_refln.index_k', '_geom_angle.atom_site_label_1', '_atom_type.atomic_mass', '_diffrn_refln.index_l', '_atom_site_aniso.b_12_su', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.hi_ang_fox_c0']
TEMPL_ATTR1.4.08 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_attr.cif to cached dictionaries
COM_VAL1.4.05 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_enum.cif to cached dictionaries
Loopable cats:['geom_torsion', 'diffrn_standard_refln', 'audit_author', 'diffrn_radiation_wavelength', 'atom_type', 'journal_index', 'space_group_symop', 'publ_contact_author', 'diffrn_reflns_class', 'citation_author', 'valence_param', 'geom_contact', 'citation', 'geom_bond', 'diffrn_orient_refln', 'model_site', 'publ_author', 'space_group_wyckoff', 'diffrn_attenuator', 'publ_body', 'valence_ref', 'space_group_generator', 'chemical_conn_bond', 'reflns_class', 'atom_site_aniso', 'atom_type_scat', 'geom_hbond', 'audit_link', 'display_colour', 'refine_ls_class', 'atom_site', 'diffrn_refln', 'citation_editor', 'exptl_crystal_face', 'reflns_scale', 'audit_contact_author', 'chemical_conn_atom', 'diffrn_scale_group', 'geom_angle', 'refln', 'publ_manuscript_incl_extra', 'cell_measurement_refln', 'reflns_shell']
Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']}
Expansion cat/obj values: {('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su']}
Keys for categories{'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_author': [['_audit_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'space_group_symop': [['_space_group_symop.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'valence_param': [['_valence_param.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation': [['_citation.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'publ_author': [['_publ_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_body': [['_publ_body.label']], 'valence_ref': [['_valence_ref.id']], 'space_group_generator': [['_space_group_generator.key']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_link': [['_audit_link.block_code']], 'display_colour': [['_display_colour.hue']], 'refine_ls_class': [['_refine_ls_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'audit_contact_author': [['_audit_contact_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']]}
Doing full dictionary initialisation
Target id: geom_torsion
Syntax error at position 1410, line 91397 token =, value =
Surrounding text: .atom_site_label_1 = m1.label
.atom_site_label_2 *= m2.label
.atom_site_label_3 = m3.label
Syntax error in method for geom_torsion; leaving as is
("<class 'SyntaxError'>", 'SyntaxError()')
File "/<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel
meth_ast = parser.parse(drel_expr+"\n",lexer=lexer)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse
return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack
tok = call_errorfunc(self.errorfunc, errtoken, self)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc
r = errorfunc(token)
File "/<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error
raise SyntaxError
None
Target id: _cell.orthogonal_matrix
Found explicit loop category alias: c for cell
Target id: _cell.reciprocal_length_b
Target id: _display_colour.rgb
Found explicit loop category alias: c for display_colour
Target id: _cell.vector_a
Target id: _geom_hbond.distance_ha
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _cell.reciprocal_vector_c
Found explicit loop category alias: c for cell
Target id: _space_group_symop.r
Target id: _refln.b_calc
Target id: _geom_hbond.angle_dha
Found explicit loop category alias: a for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _atom_sites_fract_transform.matrix
Found explicit loop category alias: a for atom_sites_fract_transform
Target id: _atom_site.type_symbol
Target id: atom_type
WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods)
typelist = list()
__pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_1', '_atom_site.restraints', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_23_su', '_atom_site.B_iso_or_equiv', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.label_component_2', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site.label_component_4', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_y', '_atom_site.Cartn_z_su', '_atom_site.type_symbol', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.label', '_atom_site.label_component_5', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.fract_xyz', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11_su', '_atom_site.description', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.occupancy_su', '_atom_site.disorder_assembly', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11', '_atom_site.constraints', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_22_su', '_atom_site.site_symmetry_order', '_atom_site.attached_hydrogens', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.occupancy', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_atom_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile)
if type not in typelist:
typelist = drel_runtime.aug_append(typelist,type)
for type in copy(typelist):
__dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]})
__dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']})
Target id: _space_group_symop.seitz_matrix
Target id: _atom_sites_cartn_transform.mat_23
Target id: _atom_type.radius_contact
Target id: _diffrn_orient_matrix.ubij
Found explicit loop category alias: o for diffrn_orient_matrix
Target id: _diffrn_orient_refln.hkl
Found explicit loop category alias: a for diffrn_orient_refln
Target id: _cell.vector_c
Target id: _cell.convert_uiso_to_uij
Found explicit loop category alias: c for cell
Target id: _geom_hbond.distance_da
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refln.hkl
Found explicit loop category alias: r for refln
Target id: _diffrn_reflns_transf_matrix.tij
Found explicit loop category alias: t for diffrn_reflns_transf_matrix
Target id: _diffrn_reflns.limit_max
Found explicit loop category alias: t for diffrn_reflns
Target id: _atom_sites_cartn_transform.mat_31
Target id: _refln.d_spacing
Target id: _refln.intensity_calc
Target id: _cell.reciprocal_angle_alpha
Found explicit loop category alias: c for cell
Target id: _refln.b_meas
Target id: _cell.vector_b
Target id: geom_contact
WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods)
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr'])
rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for __pi2 in __loop_range2:
if ciffile["_model_site.symop"][__pi2]!='1_555':
continue
radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2])
radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2])
label = ciffile["_model_site.label"][__pi2]
__pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_space_group_symop.id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range3 = range(len(ciffile[__pycitems[0]]))
for ns in __loop_range3:
axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns])
for i in range(drel_runtime.drel_dot(-1,2),2+1,1):
for j in range(drel_runtime.drel_dot(-1,2),2+1,1):
for k in range(drel_runtime.drel_dot(-1,2),2+1,1):
tran = list( StarList([i,j,k]))
bxyz = drel_runtime.drel_add(axyz,tran)
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz)
d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1]))
if d<radb or d>radc:
continue
__dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]})
__dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]})
__dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]})
__dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]})
__dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]})
Target id: _atom_type_scat.cromer_mann_coeffs
Found explicit loop category alias: t for atom_type_scat
Target id: _atom_sites_fract_transform.vector
Found explicit loop category alias: t for atom_sites_fract_transform
Target id: _exptl_crystal.colour
Target id: geom_bond
WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods)
dmin = ciffile['_geom.bond_distance_min']
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for i in __loop_range1:
rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for j in __loop_range2:
if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]:
continue
d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j]))
if d<dmin or d>(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])):
continue
__dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]})
__dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]})
__dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]})
__dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]})
__dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]})
Target id: _atom_type.key
Target id: model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Found category used as item tag: subscribing
Set sub_subject to atom_type
WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods)
atomlist = list()
__pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_1', '_atom_site.restraints', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_23_su', '_atom_site.B_iso_or_equiv', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.label_component_2', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site.label_component_4', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_y', '_atom_site.Cartn_z_su', '_atom_site.type_symbol', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.label', '_atom_site.label_component_5', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.fract_xyz', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11_su', '_atom_site.description', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.occupancy_su', '_atom_site.disorder_assembly', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11', '_atom_site.constraints', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_22_su', '_atom_site.site_symmetry_order', '_atom_site.attached_hydrogens', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.occupancy', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_atom_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
axyz = ciffile["_atom_site.fract_xyz"][__pi1]
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz)
radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond')
radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact')
ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"])
atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0]))
molelist = list()
dmin = ciffile['_geom.bond_distance_min']
m = 0
n = 0
for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist):
if m1!=0:
continue
m = drel_runtime.aug_add(m,1)
n = drel_runtime.aug_add(n,1)
molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m]))
atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m]))
while True:
connect = "no"
for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist):
if m2!=m:
continue
for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist):
dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_space_group_symop.id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for ns in __loop_range2:
axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns])
bxyz,tran = Closest( axyz,a2,ciffile)
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz)
d = numpy.linalg.norm( numpy.subtract(cxyz,c2))
if d>dmin and d<dmax:
ls = list( [ls3[0],Symop( drel_runtime.drel_add(ns,1),tran,ciffile)])
if ls not in drel_runtime.drel_strip( molelist,0):
n = drel_runtime.aug_add(n,1)
molelist = drel_runtime.aug_append(molelist,StarList([ls,bxyz,cxyz,rb3,rc3,n,m]))
atomlist = drel_runtime.aug_remove(atomlist,StarList([ls3,a3,c3,rb3,rc3,m]))
connect = "yes"
if connect=="no":
break
for ls,ax,cx,rb,rc,n,m in copy(molelist):
__dreltarget.update({'_model_site.label':__dreltarget.get('_model_site.label',[])+[ls[0]]})
__dreltarget.update({'_model_site.symop':__dreltarget.get('_model_site.symop',[])+[ls[1]]})
__dreltarget.update({'_model_site.fract_xyz':__dreltarget.get('_model_site.fract_xyz',[])+[ax]})
__dreltarget.update({'_model_site.Cartn_xyz':__dreltarget.get('_model_site.Cartn_xyz',[])+[cx]})
__dreltarget.update({'_model_site.radius_bond':__dreltarget.get('_model_site.radius_bond',[])+[rb]})
__dreltarget.update({'_model_site.radius_contact':__dreltarget.get('_model_site.radius_contact',[])+[rc]})
__dreltarget.update({'_model_site.index':__dreltarget.get('_model_site.index',[])+[n]})
__dreltarget.update({'_model_site.mole_index':__dreltarget.get('_model_site.mole_index',[])+[m]})
Target id: _atom_type.number_in_cell
Found explicit loop category alias: t for atom_type
Target id: _cell.reciprocal_length_a
Target id: _atom_type_scat.hi_ang_fox_coeffs
Found explicit loop category alias: t for atom_type_scat
Target id: _cell.reciprocal_angle_gamma
Found explicit loop category alias: c for cell
Target id: _atom_sites_cartn_transform.mat_12
Target id: _atom_sites_cartn_transform.matrix
Target id: _atom_sites_cartn_transform.mat_11
Target id: _refine_ls.r_factor_all
Target id: _atom_site_aniso.matrix_b
Found explicit loop category alias: a for atom_site_aniso
Target id: _space_group.crystal_system
Target id: _atom_type_scat.dispersion_real
Found explicit loop category alias: q for atom_type_scat
Target id: _geom_hbond.distance_dh
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _model_site.adp_matrix_beta
Found explicit loop category alias: m for model_site
Set sub_subject to atom_site
Set sub_subject to space_group_symop
Target id: _refine_ls.f_calc_precision
Target id: _model_site.type_symbol
Target id: _cell.reciprocal_vector_b
Found explicit loop category alias: c for cell
Target id: _refln.f_calc
Target id: _cell.reciprocal_vector_a
Found explicit loop category alias: c for cell
Target id: _atom_site_aniso.type_symbol
Target id: _diffrn_reflns.limit_min
Found explicit loop category alias: t for diffrn_reflns
Target id: _geom_angle.value
Found explicit loop category alias: a for geom_angle
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _model_site.cartn_xyz
Found explicit loop category alias: m for model_site
Target id: _atom_sites_cartn_transform.mat_21
Target id: _space_group_symop.t
Target id: _reflns.limit_min
Found explicit loop category alias: t for reflns
Target id: _cell.reciprocal_angle_beta
Found explicit loop category alias: c for cell
Target id: _refln.f_meas_su
Target id: _model_site.adp_eigen_system
Target id: _model_site.radius_bond
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Target id: _atom_site.fract_xyz
Found explicit loop category alias: a for atom_site
Target id: _refln.f_squared_calc
Target id: _cell_measurement_refln.hkl
Found explicit loop category alias: c for cell_measurement_refln
Target id: _atom_sites_cartn_transform.mat_13
Target id: _refine_diff.density_rms
Target id: _refln.f_meas
Target id: _atom_sites_cartn_transform.mat_32
Target id: _exptl_crystal_face.hkl
Found explicit loop category alias: f for exptl_crystal_face
Target id: _cell.reciprocal_metric_tensor
Found explicit loop category alias: c for cell
Target id: _atom_site_aniso.matrix_u
Found explicit loop category alias: a for atom_site_aniso
Target id: _space_group.multiplicity
Target id: _cell.atomic_mass
Target id: _refln.f_complex
Found explicit loop category alias: r for refln
Found category used as item tag: subscribing
Set sub_subject to atom_type_scat
Target id: _cell.reciprocal_orthogonal_matrix
Target id: _refln.a_meas
Target id: _refln.a_calc
Target id: _space_group_symop.id
Target id: _reflns_shell.d_res_limits
Found explicit loop category alias: s for reflns_shell
Target id: _atom_sites_cartn_transform.mat_22
Target id: _atom_type_scat.dispersion_imag
Found explicit loop category alias: q for atom_type_scat
Target id: _model_site.radius_contact
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Target id: _cell.reciprocal_length_c
Target id: _exptl_crystal.density_diffrn
Target id: _atom_site.cartn_xyz
Found explicit loop category alias: a for atom_site
Target id: _geom_contact.distance
Found explicit loop category alias: c for geom_contact
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refine_diff.density_min
Target id: _refln.form_factor_table
Found explicit loop category alias: r for refln
Target id: _refln.f_squared_meas
Target id: _atom_sites_cartn_transform.mat_33
Target id: _cell.convert_uij_to_betaij
Found explicit loop category alias: c for cell
Target id: _diffrn_refln.hkl
Found explicit loop category alias: a for diffrn_refln
Target id: geom_angle
WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods)
dmin = ciffile['_geom.bond_distance_min']
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for i in __loop_range1:
rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for j in __loop_range2:
if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]:
continue
v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i])
d1 = numpy.linalg.norm( v1)
if d1<dmin or d1>(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])):
continue
rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range3 = range(len(ciffile[__pycitems[0]]))
__loop_range3 = [a for a in __loop_range3 if a > j]
for k in __loop_range3:
if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]:
continue
v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i])
d2 = numpy.linalg.norm( v2)
if d2<dmin or d2>(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])):
continue
angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2)))))
__dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]})
__dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]})
__dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]})
__dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]})
__dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]})
__dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]})
__dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]})
__dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]})
Target id: _refln.sin_theta_over_lambda
Found explicit loop category alias: r for refln
Target id: _atom_type_scat.dispersion
Found explicit loop category alias: s for atom_type_scat
Target id: _cell.metric_tensor
Found explicit loop category alias: c for cell
Target id: _atom_sites_cartn_transform.vector
Target id: _model_site.fract_xyz
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refln.f_squared_meas_su
Target id: _reflns.limit_max
Found explicit loop category alias: t for reflns
Target id: _geom_bond.distance
Found explicit loop category alias: b for geom_bond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _atom_site.site_symmetry_multiplicity
Found explicit loop category alias: a for atom_site
Target id: _refine_diff.density_max
Target id: _exptl_crystal.f_000
Target id: _space_group_symop.rt
Target id: _refln.phase_calc
Target id: _diffrn_standard_refln.hkl
Found explicit loop category alias: d for diffrn_standard_refln
Target id: _atom_site.tensor_beta
Found explicit loop category alias: a for atom_site
Target id: _cell.volume
Found explicit loop category alias: c for cell
Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"]
Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }']
Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"]
Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }']
Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"]
Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }']
Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"]
WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods)
def AtomType (s,ciffile):
m = len( s)
n = 1
if m>1 and s[1] not in '0123456789':
n = 2
if m>2 and s[2] in '+-':
n = 3
if m>3 and s[3] in '+-':
n = 4
AtomType = s[0:n]
return AtomType
WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods)
def Closest (v,w,ciffile):
d = numpy.subtract(v,w)
t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d))
Closest = list( [drel_runtime.drel_add(v,t),t])
return Closest
WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods)
def Symop (n,t,ciffile):
d = drel_runtime.drel_add(t,5)
Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2]))
return Symop
Set sub_subject to space_group_symop
WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods)
def SymEquiv (c,x,ciffile):
s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop')
SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile))
return SymEquiv
WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods)
def SymKey (s,ciffile):
if s=='.':
n = 1
else:
n = int( s[0])
SymKey = n
return SymKey
WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods)
def SeitzFromJones (j,ciffile):
joneschrs = "123456xyz/,+- "
s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64')
axis = 0
sign = 1
inum = 0
for i in range(0,numpy.subtract(len( j),1)+1,1):
c = j[i]
if c not in joneschrs:
print( 'illegal char in symmetry xyz')
if c==' ':
continue
if c==',':
axis = drel_runtime.aug_add(axis,1)
inum = 0
sign = 1
elif c=='+':
sign = drel_runtime.drel_dot(+1,1)
elif c=='-':
sign = drel_runtime.drel_dot(-1,1)
elif c=='x':
s[axis,0] = sign
elif c=='y':
s[axis,1] = sign
elif c=='z':
s[axis,2] = sign
else:
if inum==0:
m = int( c)
if inum==1 and c!='/':
print( 'illegal num in symmetry xyz')
if inum==2:
n = int( c)
if n==5:
print( 'illegal translation in symmetry xyz')
s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1]
sign = 1
inum = drel_runtime.aug_add(inum,1)
SeitzFromJones = s
return SeitzFromJones
WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods)
def SymLat (s,ciffile):
if s[0]==' ':
v = StarList([5,5,5])
else:
v = StarList([int( s[2]),int( s[3]),int( s[4])])
SymLat = numpy.subtract(v,5)
return SymLat
demo_dic0.1.1 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:['scan_array_data', 'diffrn_measurement', 'diffrn_scan_simple', 'diffrn_scan_frame_axis', 'array_element_size', 'goniometer_axis', 'diffrn_radiation_wavelength', 'diffrn_detector_element', 'diffrn_scan', 'diffrn_scan_frame', 'diffrn_detector', 'diffrn_detector_monolithic', 'simple_array_axis', 'detector_axis', 'array_structure', 'diffrn_refln', 'diffrn_scan_frame_monitor', 'array_structure_list_axis', 'diffrn_measurement_axis', 'array_structure_list_section', 'diffrn_detector_monolithic_element', 'diffrn_data_frame', 'full_frame', 'diffrn_scan_simple_frames', 'diffrn_scan_axis', 'array_structure_list', 'axis', 'diffrn_detector_axis', 'diffrn_radiation', 'array_data', 'array_intensities', 'simple_data_axis']
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'simple_array_axis': [['_detector_axis.id']], 'detector_axis': [['_detector_axis.id']], 'array_structure': [['_array_structure.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'full_frame': [['_full_frame.id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'array_data': [['_array_data.binary_id']], 'array_intensities': [['_array_intensities.binary_id']], 'simple_data_axis': [['_simple_data_axis.id']]}
Doing full dictionary initialisation
Target id: scan_array_data
WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods)
__pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
__dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]})
Target id: _diffrn_detector_monolithic_element.key
Target id: _scan_array_data.array_data
Found explicit loop category alias: sad for scan_array_data
Set sub_subject to diffrn_scan
Set sub_subject to diffrn_scan_frame
Set sub_subject to full_frame
Set sub_subject to array_data
Target id: _array_structure_list.id
Target id: _axis.offset
Target id: _diffrn_scan_simple_frames.id
Found explicit loop category alias: dssf for diffrn_scan_simple_frames
Target id: _diffrn_data_frame.key
Found explicit loop category alias: ddf for diffrn_data_frame
Target id: _simple_array_axis.offset_convention2
Found explicit loop category alias: saa for simple_array_axis
Target id: _diffrn_scan_frame.key
Target id: diffrn_scan_frame
WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods)
__dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]})
__dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]})
__dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]})
Target id: _diffrn_data_frame.detector_element_key
Target id: _diffrn_scan.number_of_detectors
Target id: simple_array_axis
WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods)
seen_sets = list()
seen_axes = list()
coupled_sets = list()
__pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.axis_set_id'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_array_structure_list_axis.axis_set_id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes:
seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1])
if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets:
seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1])
else:
coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1])
coupled_axes = list()
__pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.axis_set_id'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_array_structure_list_axis.axis_set_id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for __pi2 in __loop_range2:
if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets:
coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2])
__pyallitems = {'_axis.vector[2]', '_axis.offset[2]', '_axis.equipment_component', '_axis.rotation', '_axis.system', '_axis.key', '_axis.rotation_axis', '_axis.type', '_axis.vector[3]', '_axis.offset[3]', '_axis.offset[1]', '_axis.vector', '_axis.offset_convention2', '_axis.depends_on', '_axis.offset', '_axis.vector[1]', '_axis.equipment', '_axis.vector_convention2', '_axis.id'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_axis.id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for __pi2 in __loop_range2:
if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes:
__dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]})
__dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]})
__dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]})
__dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]})
Target id: _diffrn_scan_axis.key
Target id: _axis.vector
Target id: _axis.offset_convention2
Target id: _axis.key
Target id: _axis.vector[3]
Target id: _diffrn_detector_element.key
Target id: _axis.vector_convention2
Target id: _simple_array_axis.vector_convention2
Found explicit loop category alias: saa for simple_array_axis
Target id: _axis.vector[1]
Target id: _full_frame.frame_id
Target id: _full_frame.id
Target id: diffrn_scan_simple_frames
WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods)
__pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_scan_array_data.scan_id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1):
__dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]})
__dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]})
__dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]})
__dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]})
__dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']})
__dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]})
__dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]})
Target id: _diffrn_scan_simple.axis_id
Found explicit loop category alias: dss for diffrn_scan_simple
Target id: _diffrn_scan.number_of_scanned_axes
Found explicit loop category alias: ds for diffrn_scan
Target id: _diffrn_detector.number_of_elements
Found explicit loop category alias: dd for diffrn_detector
Target id: _axis.vector[2]
Target id: _full_frame.scan_id
Target id: array_data
WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods)
__pyallitems = {'_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.frame_id'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_diffrn_scan_simple_frames.id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for __pi2 in __loop_range2:
__dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]})
__dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]})
__dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]})
Target id: _diffrn_scan.frame_id_start
Found explicit loop category alias: ds for diffrn_scan
Target id: _array_structure_list_axis.id
Target id: simple_data_axis
Set sub_subject to diffrn_scan
Set sub_subject to full_frame
Set sub_subject to diffrn_scan_simple
WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods)
__pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_scan_array_data.scan_id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
scan_id = ciffile["_scan_array_data.scan_id"][__pi1]
one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start')
frame_key = StarList([scan_id,one_frame_id])
one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id')
maxprec = 0
__pyallitems = {'_array_structure_list.index', '_array_structure_list.array_id', '_array_structure_list.array_section_id', '_array_structure_list.id', '_array_structure_list.axis_set_id', '_array_structure_list.dimension', '_array_structure_list.direction', '_array_structure_list.precedence'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_array_structure_list.array_id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for __pi2 in __loop_range2:
if ciffile["_array_structure_list.array_id"][__pi2]==one_array:
setid = ciffile["_array_structure_list.axis_set_id"][__pi2]
precedence = ciffile["_array_structure_list.precedence"][__pi2]
maxprec = max( StarList([maxprec,precedence]))
__pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.axis_set_id'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_array_structure_list_axis.axis_set_id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range3 = range(len(ciffile[__pycitems[0]]))
for __pi3 in __loop_range3:
if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid:
__dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]})
__dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]})
__dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]})
__dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]})
__dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]})
__dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]})
All recursive calls will set allow_defaults to False
Recursion watch: call stack: ['_diffrn_detector_monolithic.id']
Aliases for _diffrn_detector_monolithic.id: []
**Now constructing category diffrn_detector_monolithic using DDLm attributes**
Recursion watch: call stack: ['_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements']
Aliases for _diffrn_detector.number_of_elements: []
Executing function for _diffrn_detector.number_of_elements:
_diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457']
Function passed variables 'adscq210-sn457'
names in cat = {'_diffrn_detector_element.reference_center_units', '_diffrn_detector_element.reference_center_slow', '_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.reference_center_fast', '_diffrn_detector_element.key'}
names in cat -> ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']
_diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1']
_diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457']
Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.type', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_axes', '_diffrn_detector.id', '_diffrn_detector.diffrn_id']
_diffrn_detector.type: is_value False provide_value False value ['ADSC QUANTUM210']
_diffrn_detector.number_of_elements: is_value True provide_value False value [1]
Turning [1] into string
ok
testMultiPullback (TestPyCIFRW.DicStructureTestCase)
Test that pullbacks with multiple matches work properly ... Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']}
Set _diffrn_detector.number_of_elements to derived value [1]
_diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457']
Source dataname set: {'make', 'layer_thickness', 'gain_setting', 'diffrn_id', 'number_of_elements', 'number_of_axes', 'id', 'description'}
Target dataname set: {'id'}
Projecting through following datanames from diffrn_detector to diffrn_detector_monolithicset()
Adding _diffrn_detector_monolithic.id, found pre-existing names: []
_diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457']
_diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457']
_diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457']
Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id']}
Fixing item order for ['_diffrn_detector_monolithic.id']
**Tried pullbacks, obtained for diffrn_detector_monolithic {'_diffrn_detector_monolithic.id': ['ADSCQ210-SN457']}
Set _diffrn_detector_monolithic.id to derived value ['ADSCQ210-SN457']
CIF_CORE3.0.06 is a DDLm dictionary
Import mode All applied to following frames
['_reflns.limit_k_min', '_geom_torsion.atom_site_label_3', '_geom_angle.atom_site_label_3', '_cell_measurement_refln.index_l', '_atom_type.radius_bond', '_atom_site.label_component_2', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_31', '_diffrn_orient_refln.index_h', '_diffrn_reflns_transf_matrix.33', '_atom_site.label_component_6', '_atom_type_scat.cromer_mann_a4', '_geom_angle.site_symmetry_2', '_geom_bond.site_symmetry_2', '_atom_site_aniso.u_23', '_diffrn_reflns.limit_h_min', '_atom_sites_fract_transform.mat_21', '_geom_hbond.site_symmetry_d', '_atom_site.fract_x', '_atom_sites_cartn_transform.mat_23', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns_transf_matrix.12', '_atom_site.label', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_c', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.u_23_su', '_cell.angle_beta_su', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_33', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_orient_refln.angle_psi', '_atom_type.atomic_number', '_atom_site_aniso.b_13', '_atom_sites_cartn_transform.mat_31', '_display_colour.hue', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.32', '_diffrn_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_type.electron_count', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_1', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_12', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_refln.index_k', '_geom_torsion.site_symmetry_4', '_cell.angle_alpha_su', '_diffrn_refln.angle_theta', '_space_group.name_schoenflies', '_exptl_crystal_appearance.hue', '_atom_type_scat.dispersion_real_cu', '_display_colour.red', '_atom_site_aniso.u_12', '_atom_sites_fract_transform.mat_33', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_y', '_diffrn_orient_refln.angle_kappa', '_atom_site.cartn_z', '_diffrn_refln.counts_peak', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_12', '_exptl_crystal_face.index_k', '_atom_site.label_component_5', '_geom_hbond.site_symmetry_h', '_atom_sites_cartn_transform.mat_11', '_cell.angle_gamma', '_geom_torsion.site_symmetry_2', '_cell.angle_gamma_su', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.11', '_cell.length_a_su', '_diffrn_refln.angle_chi', '_geom_contact.atom_site_label_2', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_x', '_diffrn_refln.angle_psi', '_diffrn_refln.angle_phi', '_exptl_crystal_face.diffr_phi', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_33_su', '_reflns.limit_l_min', '_diffrn_reflns.limit_k_min', '_geom_angle.site_symmetry_1', '_diffrn_refln.index_k', '_reflns.limit_h_min', '_diffrn_orient_refln.index_l', '_reflns.limit_h_max', '_cell.length_c', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_0', '_geom_contact.atom_site_label_1', '_cell_measurement_refln.index_k', '_atom_site_aniso.b_23', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a3', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_22', '_cell.length_a', '_atom_site_aniso.u_22_su', '_display_colour.green', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.mat_11', '_diffrn_reflns_transf_matrix.31', '_atom_site.fract_y_su', '_atom_site_aniso.u_13_su', '_atom_site.label_component_4', '_cell.angle_alpha', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_22_su', '_atom_type.display_colour', '_atom_site_aniso.b_33_su', '_atom_site.cartn_y_su', '_diffrn_refln.counts_total', '_atom_sites_cartn_transform.vec_3', '_atom_sites_fract_transform.mat_32', '_refln.index_l', '_diffrn_orient_refln.angle_chi', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.21', '_geom_hbond.atom_site_label_a', '_diffrn_source.target', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.mat_32', '_cell_measurement_refln.index_h', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_bg_2', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_model_site.display_colour', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c1', '_atom_site.cartn_x_su', '_atom_site.fract_z', '_exptl_crystal_face.diffr_chi', '_diffrn_orient_matrix.ub_33', '_diffrn_orient_matrix.ub_21', '_geom_torsion.atom_site_label_2', '_diffrn_orient_matrix.ub_13', '_model_site.symop', '_atom_site_aniso.b_22', '_cell.length_b', '_space_group.name_h-m_ref', '_geom_angle.site_symmetry_3', '_diffrn_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.index_h', '_diffrn_orient_matrix.ub_12', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site_aniso.b_11_su', '_cell.length_c_su', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_11', '_geom_torsion.site_symmetry_1', '_atom_sites_fract_transform.vec_1', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_h_max', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.diffr_kappa', '_exptl_crystal_face.index_l', '_atom_sites_cartn_transform.mat_33', '_atom_site.cartn_z_su', '_atom_site_aniso.u_22', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_x_su', '_atom_type_scat.cromer_mann_b1', '_geom_bond.site_symmetry_1', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.b_23_su', '_geom_torsion.atom_site_label_4', '_diffrn_standard_refln.index_k', '_atom_type_scat.hi_ang_fox_c3', '_atom_type_scat.dispersion_imag_mo', '_cell.length_b_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_reflns_transf_matrix.22', '_geom_hbond.atom_site_label_h', '_reflns.limit_k_max', '_refln.index_h', '_exptl_crystal_face.diffr_psi', '_reflns.limit_l_max', '_atom_site_aniso.u_12_su', '_atom_site_aniso.b_12', '_refln.index_k', '_geom_angle.atom_site_label_1', '_atom_type.atomic_mass', '_diffrn_refln.index_l', '_atom_site_aniso.b_12_su', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.hi_ang_fox_c0']
TEMPL_ATTR1.4.08 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_attr.cif to cached dictionaries
COM_VAL1.4.05 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_enum.cif to cached dictionaries
Loopable cats:['geom_torsion', 'diffrn_standard_refln', 'audit_author', 'diffrn_radiation_wavelength', 'atom_type', 'journal_index', 'space_group_symop', 'publ_contact_author', 'diffrn_reflns_class', 'citation_author', 'valence_param', 'geom_contact', 'citation', 'geom_bond', 'diffrn_orient_refln', 'model_site', 'publ_author', 'space_group_wyckoff', 'diffrn_attenuator', 'publ_body', 'valence_ref', 'space_group_generator', 'chemical_conn_bond', 'reflns_class', 'atom_site_aniso', 'atom_type_scat', 'geom_hbond', 'audit_link', 'display_colour', 'refine_ls_class', 'atom_site', 'diffrn_refln', 'citation_editor', 'exptl_crystal_face', 'reflns_scale', 'audit_contact_author', 'chemical_conn_atom', 'diffrn_scale_group', 'geom_angle', 'refln', 'publ_manuscript_incl_extra', 'cell_measurement_refln', 'reflns_shell']
Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']}
Expansion cat/obj values: {('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su']}
Keys for categories{'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_author': [['_audit_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'space_group_symop': [['_space_group_symop.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'valence_param': [['_valence_param.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation': [['_citation.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'publ_author': [['_publ_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_body': [['_publ_body.label']], 'valence_ref': [['_valence_ref.id']], 'space_group_generator': [['_space_group_generator.key']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_link': [['_audit_link.block_code']], 'display_colour': [['_display_colour.hue']], 'refine_ls_class': [['_refine_ls_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'audit_contact_author': [['_audit_contact_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']]}
Doing full dictionary initialisation
Target id: geom_torsion
Syntax error at position 1410, line 98118 token =, value =
Surrounding text: .atom_site_label_1 = m1.label
.atom_site_label_2 *= m2.label
.atom_site_label_3 = m3.label
Syntax error in method for geom_torsion; leaving as is
("<class 'SyntaxError'>", 'SyntaxError()')
File "/<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel
meth_ast = parser.parse(drel_expr+"\n",lexer=lexer)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse
return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack
tok = call_errorfunc(self.errorfunc, errtoken, self)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc
r = errorfunc(token)
File "/<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error
raise SyntaxError
None
Target id: _cell.orthogonal_matrix
Found explicit loop category alias: c for cell
Target id: _cell.reciprocal_length_b
Target id: _display_colour.rgb
Found explicit loop category alias: c for display_colour
Target id: _cell.vector_a
Target id: _geom_hbond.distance_ha
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _cell.reciprocal_vector_c
Found explicit loop category alias: c for cell
Target id: _space_group_symop.r
Target id: _refln.b_calc
Target id: _geom_hbond.angle_dha
Found explicit loop category alias: a for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _atom_sites_fract_transform.matrix
Found explicit loop category alias: a for atom_sites_fract_transform
Target id: _atom_site.type_symbol
Target id: atom_type
WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods)
typelist = list()
__pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_1', '_atom_site.restraints', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_23_su', '_atom_site.B_iso_or_equiv', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.label_component_2', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site.label_component_4', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_y', '_atom_site.Cartn_z_su', '_atom_site.type_symbol', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.label', '_atom_site.label_component_5', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.fract_xyz', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11_su', '_atom_site.description', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.occupancy_su', '_atom_site.disorder_assembly', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11', '_atom_site.constraints', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_22_su', '_atom_site.site_symmetry_order', '_atom_site.attached_hydrogens', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.occupancy', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_atom_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile)
if type not in typelist:
typelist = drel_runtime.aug_append(typelist,type)
for type in copy(typelist):
__dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]})
__dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']})
Target id: _space_group_symop.seitz_matrix
Target id: _atom_sites_cartn_transform.mat_23
Target id: _atom_type.radius_contact
Target id: _diffrn_orient_matrix.ubij
Found explicit loop category alias: o for diffrn_orient_matrix
Target id: _diffrn_orient_refln.hkl
Found explicit loop category alias: a for diffrn_orient_refln
Target id: _cell.vector_c
Target id: _cell.convert_uiso_to_uij
Found explicit loop category alias: c for cell
Target id: _geom_hbond.distance_da
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refln.hkl
Found explicit loop category alias: r for refln
Target id: _diffrn_reflns_transf_matrix.tij
Found explicit loop category alias: t for diffrn_reflns_transf_matrix
Target id: _diffrn_reflns.limit_max
Found explicit loop category alias: t for diffrn_reflns
Target id: _atom_sites_cartn_transform.mat_31
Target id: _refln.d_spacing
Target id: _refln.intensity_calc
Target id: _cell.reciprocal_angle_alpha
Found explicit loop category alias: c for cell
Target id: _refln.b_meas
Target id: _cell.vector_b
Target id: geom_contact
WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods)
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr'])
rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for __pi2 in __loop_range2:
if ciffile["_model_site.symop"][__pi2]!='1_555':
continue
radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2])
radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2])
label = ciffile["_model_site.label"][__pi2]
__pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_space_group_symop.id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range3 = range(len(ciffile[__pycitems[0]]))
for ns in __loop_range3:
axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns])
for i in range(drel_runtime.drel_dot(-1,2),2+1,1):
for j in range(drel_runtime.drel_dot(-1,2),2+1,1):
for k in range(drel_runtime.drel_dot(-1,2),2+1,1):
tran = list( StarList([i,j,k]))
bxyz = drel_runtime.drel_add(axyz,tran)
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz)
d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1]))
if d<radb or d>radc:
continue
__dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]})
__dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]})
__dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]})
__dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]})
__dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]})
Target id: _atom_type_scat.cromer_mann_coeffs
Found explicit loop category alias: t for atom_type_scat
Target id: _atom_sites_fract_transform.vector
Found explicit loop category alias: t for atom_sites_fract_transform
Target id: _exptl_crystal.colour
Target id: geom_bond
WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods)
dmin = ciffile['_geom.bond_distance_min']
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for i in __loop_range1:
rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for j in __loop_range2:
if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]:
continue
d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j]))
if d<dmin or d>(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])):
continue
__dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]})
__dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]})
__dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]})
__dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]})
__dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]})
Target id: _atom_type.key
Target id: model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Found category used as item tag: subscribing
Set sub_subject to atom_type
WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods)
atomlist = list()
__pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_1', '_atom_site.restraints', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_23_su', '_atom_site.B_iso_or_equiv', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.label_component_2', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site.label_component_4', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_y', '_atom_site.Cartn_z_su', '_atom_site.type_symbol', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.label', '_atom_site.label_component_5', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.fract_xyz', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11_su', '_atom_site.description', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.occupancy_su', '_atom_site.disorder_assembly', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11', '_atom_site.constraints', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_22_su', '_atom_site.site_symmetry_order', '_atom_site.attached_hydrogens', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.occupancy', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_atom_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
axyz = ciffile["_atom_site.fract_xyz"][__pi1]
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz)
radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond')
radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact')
ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"])
atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0]))
molelist = list()
dmin = ciffile['_geom.bond_distance_min']
m = 0
n = 0
for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist):
if m1!=0:
continue
m = drel_runtime.aug_add(m,1)
n = drel_runtime.aug_add(n,1)
molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m]))
atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m]))
while True:
connect = "no"
for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist):
if m2!=m:
continue
for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist):
dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_space_group_symop.id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for ns in __loop_range2:
axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns])
bxyz,tran = Closest( axyz,a2,ciffile)
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz)
d = numpy.linalg.norm( numpy.subtract(cxyz,c2))
if d>dmin and d<dmax:
ls = list( [ls3[0],Symop( drel_runtime.drel_add(ns,1),tran,ciffile)])
if ls not in drel_runtime.drel_strip( molelist,0):
n = drel_runtime.aug_add(n,1)
molelist = drel_runtime.aug_append(molelist,StarList([ls,bxyz,cxyz,rb3,rc3,n,m]))
atomlist = drel_runtime.aug_remove(atomlist,StarList([ls3,a3,c3,rb3,rc3,m]))
connect = "yes"
if connect=="no":
break
for ls,ax,cx,rb,rc,n,m in copy(molelist):
__dreltarget.update({'_model_site.label':__dreltarget.get('_model_site.label',[])+[ls[0]]})
__dreltarget.update({'_model_site.symop':__dreltarget.get('_model_site.symop',[])+[ls[1]]})
__dreltarget.update({'_model_site.fract_xyz':__dreltarget.get('_model_site.fract_xyz',[])+[ax]})
__dreltarget.update({'_model_site.Cartn_xyz':__dreltarget.get('_model_site.Cartn_xyz',[])+[cx]})
__dreltarget.update({'_model_site.radius_bond':__dreltarget.get('_model_site.radius_bond',[])+[rb]})
__dreltarget.update({'_model_site.radius_contact':__dreltarget.get('_model_site.radius_contact',[])+[rc]})
__dreltarget.update({'_model_site.index':__dreltarget.get('_model_site.index',[])+[n]})
__dreltarget.update({'_model_site.mole_index':__dreltarget.get('_model_site.mole_index',[])+[m]})
Target id: _atom_type.number_in_cell
Found explicit loop category alias: t for atom_type
Target id: _cell.reciprocal_length_a
Target id: _atom_type_scat.hi_ang_fox_coeffs
Found explicit loop category alias: t for atom_type_scat
Target id: _cell.reciprocal_angle_gamma
Found explicit loop category alias: c for cell
Target id: _atom_sites_cartn_transform.mat_12
Target id: _atom_sites_cartn_transform.matrix
Target id: _atom_sites_cartn_transform.mat_11
Target id: _refine_ls.r_factor_all
Target id: _atom_site_aniso.matrix_b
Found explicit loop category alias: a for atom_site_aniso
Target id: _space_group.crystal_system
Target id: _atom_type_scat.dispersion_real
Found explicit loop category alias: q for atom_type_scat
Target id: _geom_hbond.distance_dh
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _model_site.adp_matrix_beta
Found explicit loop category alias: m for model_site
Set sub_subject to atom_site
Set sub_subject to space_group_symop
Target id: _refine_ls.f_calc_precision
Target id: _model_site.type_symbol
Target id: _cell.reciprocal_vector_b
Found explicit loop category alias: c for cell
Target id: _refln.f_calc
Target id: _cell.reciprocal_vector_a
Found explicit loop category alias: c for cell
Target id: _atom_site_aniso.type_symbol
Target id: _diffrn_reflns.limit_min
Found explicit loop category alias: t for diffrn_reflns
Target id: _geom_angle.value
Found explicit loop category alias: a for geom_angle
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _model_site.cartn_xyz
Found explicit loop category alias: m for model_site
Target id: _atom_sites_cartn_transform.mat_21
Target id: _space_group_symop.t
Target id: _reflns.limit_min
Found explicit loop category alias: t for reflns
Target id: _cell.reciprocal_angle_beta
Found explicit loop category alias: c for cell
Target id: _refln.f_meas_su
Target id: _model_site.adp_eigen_system
Target id: _model_site.radius_bond
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Target id: _atom_site.fract_xyz
Found explicit loop category alias: a for atom_site
Target id: _refln.f_squared_calc
Target id: _cell_measurement_refln.hkl
Found explicit loop category alias: c for cell_measurement_refln
Target id: _atom_sites_cartn_transform.mat_13
Target id: _refine_diff.density_rms
Target id: _refln.f_meas
Target id: _atom_sites_cartn_transform.mat_32
Target id: _exptl_crystal_face.hkl
Found explicit loop category alias: f for exptl_crystal_face
Target id: _cell.reciprocal_metric_tensor
Found explicit loop category alias: c for cell
Target id: _atom_site_aniso.matrix_u
Found explicit loop category alias: a for atom_site_aniso
Target id: _space_group.multiplicity
Target id: _cell.atomic_mass
Target id: _refln.f_complex
Found explicit loop category alias: r for refln
Found category used as item tag: subscribing
Set sub_subject to atom_type_scat
Target id: _cell.reciprocal_orthogonal_matrix
Target id: _refln.a_meas
Target id: _refln.a_calc
Target id: _space_group_symop.id
Target id: _reflns_shell.d_res_limits
Found explicit loop category alias: s for reflns_shell
Target id: _atom_sites_cartn_transform.mat_22
Target id: _atom_type_scat.dispersion_imag
Found explicit loop category alias: q for atom_type_scat
Target id: _model_site.radius_contact
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Target id: _cell.reciprocal_length_c
Target id: _exptl_crystal.density_diffrn
Target id: _atom_site.cartn_xyz
Found explicit loop category alias: a for atom_site
Target id: _geom_contact.distance
Found explicit loop category alias: c for geom_contact
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refine_diff.density_min
Target id: _refln.form_factor_table
Found explicit loop category alias: r for refln
Target id: _refln.f_squared_meas
Target id: _atom_sites_cartn_transform.mat_33
Target id: _cell.convert_uij_to_betaij
Found explicit loop category alias: c for cell
Target id: _diffrn_refln.hkl
Found explicit loop category alias: a for diffrn_refln
Target id: geom_angle
WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods)
dmin = ciffile['_geom.bond_distance_min']
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for i in __loop_range1:
rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for j in __loop_range2:
if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]:
continue
v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i])
d1 = numpy.linalg.norm( v1)
if d1<dmin or d1>(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])):
continue
rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range3 = range(len(ciffile[__pycitems[0]]))
__loop_range3 = [a for a in __loop_range3 if a > j]
for k in __loop_range3:
if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]:
continue
v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i])
d2 = numpy.linalg.norm( v2)
if d2<dmin or d2>(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])):
continue
angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2)))))
__dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]})
__dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]})
__dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]})
__dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]})
__dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]})
__dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]})
__dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]})
__dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]})
Target id: _refln.sin_theta_over_lambda
Found explicit loop category alias: r for refln
Target id: _atom_type_scat.dispersion
Found explicit loop category alias: s for atom_type_scat
Target id: _cell.metric_tensor
Found explicit loop category alias: c for cell
Target id: _atom_sites_cartn_transform.vector
Target id: _model_site.fract_xyz
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refln.f_squared_meas_su
Target id: _reflns.limit_max
Found explicit loop category alias: t for reflns
Target id: _geom_bond.distance
Found explicit loop category alias: b for geom_bond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _atom_site.site_symmetry_multiplicity
Found explicit loop category alias: a for atom_site
Target id: _refine_diff.density_max
Target id: _exptl_crystal.f_000
Target id: _space_group_symop.rt
Target id: _refln.phase_calc
Target id: _diffrn_standard_refln.hkl
Found explicit loop category alias: d for diffrn_standard_refln
Target id: _atom_site.tensor_beta
Found explicit loop category alias: a for atom_site
Target id: _cell.volume
Found explicit loop category alias: c for cell
Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"]
Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }']
Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"]
Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }']
Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"]
Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }']
Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"]
WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods)
def AtomType (s,ciffile):
m = len( s)
n = 1
if m>1 and s[1] not in '0123456789':
n = 2
if m>2 and s[2] in '+-':
n = 3
if m>3 and s[3] in '+-':
n = 4
AtomType = s[0:n]
return AtomType
WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods)
def Closest (v,w,ciffile):
d = numpy.subtract(v,w)
t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d))
Closest = list( [drel_runtime.drel_add(v,t),t])
return Closest
WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods)
def Symop (n,t,ciffile):
d = drel_runtime.drel_add(t,5)
Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2]))
return Symop
Set sub_subject to space_group_symop
WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods)
def SymEquiv (c,x,ciffile):
s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop')
SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile))
return SymEquiv
WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods)
def SymKey (s,ciffile):
if s=='.':
n = 1
else:
n = int( s[0])
SymKey = n
return SymKey
WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods)
def SeitzFromJones (j,ciffile):
joneschrs = "123456xyz/,+- "
s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64')
axis = 0
sign = 1
inum = 0
for i in range(0,numpy.subtract(len( j),1)+1,1):
c = j[i]
if c not in joneschrs:
print( 'illegal char in symmetry xyz')
if c==' ':
continue
if c==',':
axis = drel_runtime.aug_add(axis,1)
inum = 0
sign = 1
elif c=='+':
sign = drel_runtime.drel_dot(+1,1)
elif c=='-':
sign = drel_runtime.drel_dot(-1,1)
elif c=='x':
s[axis,0] = sign
elif c=='y':
s[axis,1] = sign
elif c=='z':
s[axis,2] = sign
else:
if inum==0:
m = int( c)
if inum==1 and c!='/':
print( 'illegal num in symmetry xyz')
if inum==2:
n = int( c)
if n==5:
print( 'illegal translation in symmetry xyz')
s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1]
sign = 1
inum = drel_runtime.aug_add(inum,1)
SeitzFromJones = s
return SeitzFromJones
WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods)
def SymLat (s,ciffile):
if s[0]==' ':
v = StarList([5,5,5])
else:
v = StarList([int( s[2]),int( s[3]),int( s[4])])
SymLat = numpy.subtract(v,5)
return SymLat
demo_dic0.1.1 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:['scan_array_data', 'diffrn_measurement', 'diffrn_scan_simple', 'diffrn_scan_frame_axis', 'array_element_size', 'goniometer_axis', 'diffrn_radiation_wavelength', 'diffrn_detector_element', 'diffrn_scan', 'diffrn_scan_frame', 'diffrn_detector', 'diffrn_detector_monolithic', 'simple_array_axis', 'detector_axis', 'array_structure', 'diffrn_refln', 'diffrn_scan_frame_monitor', 'array_structure_list_axis', 'diffrn_measurement_axis', 'array_structure_list_section', 'diffrn_detector_monolithic_element', 'diffrn_data_frame', 'full_frame', 'diffrn_scan_simple_frames', 'diffrn_scan_axis', 'array_structure_list', 'axis', 'diffrn_detector_axis', 'diffrn_radiation', 'array_data', 'array_intensities', 'simple_data_axis']
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'simple_array_axis': [['_detector_axis.id']], 'detector_axis': [['_detector_axis.id']], 'array_structure': [['_array_structure.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'full_frame': [['_full_frame.id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'array_data': [['_array_data.binary_id']], 'array_intensities': [['_array_intensities.binary_id']], 'simple_data_axis': [['_simple_data_axis.id']]}
Doing full dictionary initialisation
Target id: scan_array_data
WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods)
__pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
__dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]})
Target id: _diffrn_detector_monolithic_element.key
Target id: _scan_array_data.array_data
Found explicit loop category alias: sad for scan_array_data
Set sub_subject to diffrn_scan
Set sub_subject to diffrn_scan_frame
Set sub_subject to full_frame
Set sub_subject to array_data
Target id: _array_structure_list.id
Target id: _axis.offset
Target id: _diffrn_scan_simple_frames.id
Found explicit loop category alias: dssf for diffrn_scan_simple_frames
Target id: _diffrn_data_frame.key
Found explicit loop category alias: ddf for diffrn_data_frame
Target id: _simple_array_axis.offset_convention2
Found explicit loop category alias: saa for simple_array_axis
Target id: _diffrn_scan_frame.key
Target id: diffrn_scan_frame
WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods)
__dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]})
__dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]})
__dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]})
Target id: _diffrn_data_frame.detector_element_key
Target id: _diffrn_scan.number_of_detectors
Target id: simple_array_axis
WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods)
seen_sets = list()
seen_axes = list()
coupled_sets = list()
__pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.axis_set_id'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_array_structure_list_axis.axis_set_id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes:
seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1])
if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets:
seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1])
else:
coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1])
coupled_axes = list()
__pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.axis_set_id'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_array_structure_list_axis.axis_set_id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for __pi2 in __loop_range2:
if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets:
coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2])
__pyallitems = {'_axis.vector[2]', '_axis.offset[2]', '_axis.equipment_component', '_axis.rotation', '_axis.system', '_axis.key', '_axis.rotation_axis', '_axis.type', '_axis.vector[3]', '_axis.offset[3]', '_axis.offset[1]', '_axis.vector', '_axis.offset_convention2', '_axis.depends_on', '_axis.offset', '_axis.vector[1]', '_axis.equipment', '_axis.vector_convention2', '_axis.id'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_axis.id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for __pi2 in __loop_range2:
if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes:
__dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]})
__dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]})
__dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]})
__dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]})
Target id: _diffrn_scan_axis.key
Target id: _axis.vector
Target id: _axis.offset_convention2
Target id: _axis.key
Target id: _axis.vector[3]
Target id: _diffrn_detector_element.key
Target id: _axis.vector_convention2
Target id: _simple_array_axis.vector_convention2
Found explicit loop category alias: saa for simple_array_axis
Target id: _axis.vector[1]
Target id: _full_frame.frame_id
Target id: _full_frame.id
Target id: diffrn_scan_simple_frames
WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods)
__pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_scan_array_data.scan_id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1):
__dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]})
__dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]})
__dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]})
__dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]})
__dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']})
__dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]})
__dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]})
Target id: _diffrn_scan_simple.axis_id
Found explicit loop category alias: dss for diffrn_scan_simple
Target id: _diffrn_scan.number_of_scanned_axes
Found explicit loop category alias: ds for diffrn_scan
Target id: _diffrn_detector.number_of_elements
Found explicit loop category alias: dd for diffrn_detector
Target id: _axis.vector[2]
Target id: _full_frame.scan_id
Target id: array_data
WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods)
__pyallitems = {'_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.frame_id'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_diffrn_scan_simple_frames.id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for __pi2 in __loop_range2:
__dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]})
__dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]})
__dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]})
Target id: _diffrn_scan.frame_id_start
Found explicit loop category alias: ds for diffrn_scan
Target id: _array_structure_list_axis.id
Target id: simple_data_axis
Set sub_subject to diffrn_scan
Set sub_subject to full_frame
Set sub_subject to diffrn_scan_simple
WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods)
__pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_scan_array_data.scan_id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
scan_id = ciffile["_scan_array_data.scan_id"][__pi1]
one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start')
frame_key = StarList([scan_id,one_frame_id])
one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id')
maxprec = 0
__pyallitems = {'_array_structure_list.index', '_array_structure_list.array_id', '_array_structure_list.array_section_id', '_array_structure_list.id', '_array_structure_list.axis_set_id', '_array_structure_list.dimension', '_array_structure_list.direction', '_array_structure_list.precedence'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_array_structure_list.array_id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for __pi2 in __loop_range2:
if ciffile["_array_structure_list.array_id"][__pi2]==one_array:
setid = ciffile["_array_structure_list.axis_set_id"][__pi2]
precedence = ciffile["_array_structure_list.precedence"][__pi2]
maxprec = max( StarList([maxprec,precedence]))
__pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.axis_set_id'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_array_structure_list_axis.axis_set_id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range3 = range(len(ciffile[__pycitems[0]]))
for __pi3 in __loop_range3:
if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid:
__dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]})
__dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]})
__dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]})
__dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]})
__dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]})
__dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]})
All recursive calls will set allow_defaults to False
Recursion watch: call stack: ['_full_frame.id']
Aliases for _full_frame.id: []
**Now constructing category full_frame using DDLm attributes**
Recursion watch: call stack: ['_full_frame.id', '_diffrn_data_frame.detector_element_key']
Aliases for _diffrn_data_frame.detector_element_key: []
Executing function for _diffrn_data_frame.detector_element_key:
_diffrn_data_frame.detector_element_id: is_value False provide_value True value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1']
_diffrn_data_frame.detector_id: is_value False provide_value True value ['ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457']
Function passed variables 'element1' 'adscq210-sn457'
Function passed variables 'element1' 'adscq210-sn457'
Function passed variables 'element1' 'adscq210-sn457'
Function passed variables 'element1' 'adscq210-sn457'
Function passed variables 'element1' 'adscq210-sn457'
Adding _diffrn_data_frame.detector_element_key, found pre-existing names: ['_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.detector_id']
_diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1']
_diffrn_data_frame.detector_element_key: is_value False provide_value False value [['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457']]
Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']}
Set _diffrn_data_frame.detector_element_key to derived value [['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457']]
Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key']
Aliases for _diffrn_detector_monolithic_element.key: []
**Now constructing category diffrn_detector_monolithic_element using DDLm attributes**
_diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457']
Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id']
Aliases for _diffrn_detector_monolithic.id: []
**Now constructing category diffrn_detector_monolithic using DDLm attributes**
Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements']
Aliases for _diffrn_detector.number_of_elements: []
Executing function for _diffrn_detector.number_of_elements:
_diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457']
Function passed variables 'adscq210-sn457'
names in cat = {'_diffrn_detector_element.reference_center_units', '_diffrn_detector_element.reference_center_slow', '_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.reference_center_fast', '_diffrn_detector_element.key'}
names in cat -> ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']
_diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1']
_diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457']
Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.type', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_axes', '_diffrn_detector.id', '_diffrn_detector.diffrn_id']
_diffrn_detector.type: is_value False provide_value False value ['ADSC QUANTUM210']
_diffrn_detector.number_of_elements: is_value True provide_value False value [1]
Turning [1] into string
Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']}
Set _diffrn_detector.number_of_elements to derived value [1]
_diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457']
Source dataname set: {'make', 'layer_thickness', 'gain_setting', 'diffrn_id', 'number_of_elements', 'number_of_axes', 'id', 'description'}
Target dataname set: {'id'}
Projecting through following datanames from diffrn_detector to diffrn_detector_monolithicset()
Adding _diffrn_detector_monolithic.id, found pre-existing names: []
_diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457']
_diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457']
_diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457']
Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id']}
Fixing item order for ['_diffrn_detector_monolithic.id']
**Tried pullbacks, obtained for diffrn_detector_monolithic {'_diffrn_detector_monolithic.id': ['ADSCQ210-SN457']}
Set _diffrn_detector_monolithic.id to derived value ['ADSCQ210-SN457']
Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_element.key']
Aliases for _diffrn_detector_element.key: []
Executing function for _diffrn_detector_element.key:
_diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1']
_diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457']
Function passed variables 'element1' 'adscq210-sn457'
Adding _diffrn_detector_element.key, found pre-existing names: ['_diffrn_detector_element.detector_id', '_diffrn_detector_element.id']
_diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457']
_diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']]
Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id']}
Set _diffrn_detector_element.key to derived value [['element1', 'adscq210-sn457']]
_diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457']
Source dataname set: {'detector_id', 'reference_center_slow', 'reference_center_fast', 'key', 'id', 'reference_center_units'}
Target dataname set: {'detector_id', 'key', 'id'}
Projecting through following datanames from diffrn_detector_element to diffrn_detector_monolithic_element{'id'}
_diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']]
_diffrn_detector_element.id: is_value False provide_value False value ['ELEMENT1']
Source dataname set: {'id'}
Target dataname set: {'detector_id', 'key', 'id'}
Projecting through following datanames from diffrn_detector_monolithic to diffrn_detector_monolithic_element{'id'}
_diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457']
_diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457']
Adding _diffrn_detector_monolithic_element.key, found pre-existing names: []
_diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']]
_diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']]
_diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']]
Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key']}
Adding _diffrn_detector_monolithic_element.detector_id, found pre-existing names: ['_diffrn_detector_monolithic_element.key']
_diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']]
_diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457']
Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id']}
Adding _diffrn_detector_monolithic_element.id, found pre-existing names: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id']
_diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']]
_diffrn_detector_monolithic_element.id: is_value False provide_value False value ['ADSCQ210-SN457']
Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id']}
Fixing item order for ['_diffrn_detector_monolithic_element.key']
**Tried pullbacks, obtained for diffrn_detector_monolithic_element {'_diffrn_detector_monolithic_element.key': [['element1', 'adscq210-sn457']], '_diffrn_detector_monolithic_element.detector_id': ['ADSCQ210-SN457'], '_diffrn_detector_monolithic_element.id': ['ADSCQ210-SN457']}
Set _diffrn_detector_monolithic_element.key to derived value [['element1', 'adscq210-sn457']]
Recursion watch: call stack: ['_full_frame.id', '_diffrn_data_frame.key']
Aliases for _diffrn_data_frame.key: []
Executing function for _diffrn_data_frame.key:
_diffrn_data_frame.scan_id: is_value False provide_value True value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1']
_diffrn_data_frame.id: is_value False provide_value True value ['FRAME1', 'Frame2', 'Frame3', 'Frame4', 'Frame5']
Function passed variables 'scan1' 'frame1'
Function passed variables 'scan1' 'frame2'
Function passed variables 'scan1' 'frame3'
Function passed variables 'scan1' 'frame4'
Function passed variables 'scan1' 'frame5'
Adding _diffrn_data_frame.key, found pre-existing names: ['_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.detector_id']
_diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1']
_diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']]
Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id']}
Set _diffrn_data_frame.key to derived value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']]
_diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']]
Source dataname set: {'array_id', 'detector_id', 'detector_element_id', 'center_fast', 'array_section_id', 'center_units', 'key', 'id', 'details', 'scan_id', 'center_slow', 'detector_element_key', 'binary_id'}
Target dataname set: {'array_id', 'detector_element_id', 'frame_id', 'id', 'scan_id', 'binary_id', 'detector_element_key'}
Projecting through following datanames from diffrn_data_frame to full_frame{'array_id', 'detector_element_id', 'scan_id', 'binary_id'}
_diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']]
_diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1']
_diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']]
_diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1']
_diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']]
_diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1']
_diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']]
_diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5']
Source dataname set: {'detector_id', 'key', 'id'}
Target dataname set: {'array_id', 'detector_element_id', 'frame_id', 'id', 'scan_id', 'binary_id', 'detector_element_key'}
Projecting through following datanames from diffrn_detector_monolithic_element to full_frameset()
Adding _full_frame.id, found pre-existing names: []
_full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']]
_full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']]
_full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']]
Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id'], 19: ['_full_frame.id']}
Adding _full_frame.detector_element_key, found pre-existing names: ['_full_frame.id']
_full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']]
_full_frame.detector_element_key: is_value False provide_value False value [['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457']]
Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id'], 19: ['_full_frame.id', '_full_frame.detector_element_key']}
Adding _full_frame.array_id, found pre-existing names: ['_full_frame.id', '_full_frame.detector_element_key']
_full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']]
_full_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1']
Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id'], 19: ['_full_frame.id', '_full_frame.detector_element_key', '_full_frame.array_id']}
Adding _full_frame.detector_element_id, found pre-existing names: ['_full_frame.array_id', '_full_frame.id', '_full_frame.detector_element_key']
_full_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1']
_full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1']
Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id'], 19: ['_full_frame.id', '_full_frame.detector_element_key', '_full_frame.array_id', '_full_frame.detector_element_id']}
Adding _full_frame.scan_id, found pre-existing names: ['_full_frame.detector_element_id', '_full_frame.array_id', '_full_frame.id', '_full_frame.detector_element_key']
_full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1']
_full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1']
Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id'], 19: ['_full_frame.id', '_full_frame.detector_element_key', '_full_frame.array_id', '_full_frame.detector_element_id', '_full_frame.scan_id']}
Adding _full_frame.binary_id, found pre-existing names: ['_full_frame.detector_element_id', '_full_frame.array_id', '_full_frame.id', '_full_frame.detector_element_key', '_full_frame.scan_id']
_full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1']
_full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5']
ok
testNewAlias (TestPyCIFRW.DicStructureTestCase)
Test finding a newer form of an old dataname ... Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id'], 19: ['_full_frame.id', '_full_frame.detector_element_key', '_full_frame.array_id', '_full_frame.detector_element_id', '_full_frame.scan_id', '_full_frame.binary_id']}
Fixing item order for ['_full_frame.id']
**Tried pullbacks, obtained for full_frame {'_full_frame.id': [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']], '_full_frame.detector_element_key': [['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457']], '_full_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_full_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'], '_full_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'], '_full_frame.binary_id': ['1', '2', '3', '4', '5']}
Set _full_frame.id to derived value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']]
_full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1']
Frames from monolithic detector:[['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']]
CIF_CORE3.0.06 is a DDLm dictionary
Import mode All applied to following frames
['_reflns.limit_k_min', '_geom_torsion.atom_site_label_3', '_geom_angle.atom_site_label_3', '_cell_measurement_refln.index_l', '_atom_type.radius_bond', '_atom_site.label_component_2', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_31', '_diffrn_orient_refln.index_h', '_diffrn_reflns_transf_matrix.33', '_atom_site.label_component_6', '_atom_type_scat.cromer_mann_a4', '_geom_angle.site_symmetry_2', '_geom_bond.site_symmetry_2', '_atom_site_aniso.u_23', '_diffrn_reflns.limit_h_min', '_atom_sites_fract_transform.mat_21', '_geom_hbond.site_symmetry_d', '_atom_site.fract_x', '_atom_sites_cartn_transform.mat_23', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns_transf_matrix.12', '_atom_site.label', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_c', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.u_23_su', '_cell.angle_beta_su', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_33', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_orient_refln.angle_psi', '_atom_type.atomic_number', '_atom_site_aniso.b_13', '_atom_sites_cartn_transform.mat_31', '_display_colour.hue', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.32', '_diffrn_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_type.electron_count', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_1', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_12', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_refln.index_k', '_geom_torsion.site_symmetry_4', '_cell.angle_alpha_su', '_diffrn_refln.angle_theta', '_space_group.name_schoenflies', '_exptl_crystal_appearance.hue', '_atom_type_scat.dispersion_real_cu', '_display_colour.red', '_atom_site_aniso.u_12', '_atom_sites_fract_transform.mat_33', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_y', '_diffrn_orient_refln.angle_kappa', '_atom_site.cartn_z', '_diffrn_refln.counts_peak', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_12', '_exptl_crystal_face.index_k', '_atom_site.label_component_5', '_geom_hbond.site_symmetry_h', '_atom_sites_cartn_transform.mat_11', '_cell.angle_gamma', '_geom_torsion.site_symmetry_2', '_cell.angle_gamma_su', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.11', '_cell.length_a_su', '_diffrn_refln.angle_chi', '_geom_contact.atom_site_label_2', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_x', '_diffrn_refln.angle_psi', '_diffrn_refln.angle_phi', '_exptl_crystal_face.diffr_phi', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_33_su', '_reflns.limit_l_min', '_diffrn_reflns.limit_k_min', '_geom_angle.site_symmetry_1', '_diffrn_refln.index_k', '_reflns.limit_h_min', '_diffrn_orient_refln.index_l', '_reflns.limit_h_max', '_cell.length_c', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_0', '_geom_contact.atom_site_label_1', '_cell_measurement_refln.index_k', '_atom_site_aniso.b_23', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a3', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_22', '_cell.length_a', '_atom_site_aniso.u_22_su', '_display_colour.green', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.mat_11', '_diffrn_reflns_transf_matrix.31', '_atom_site.fract_y_su', '_atom_site_aniso.u_13_su', '_atom_site.label_component_4', '_cell.angle_alpha', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_22_su', '_atom_type.display_colour', '_atom_site_aniso.b_33_su', '_atom_site.cartn_y_su', '_diffrn_refln.counts_total', '_atom_sites_cartn_transform.vec_3', '_atom_sites_fract_transform.mat_32', '_refln.index_l', '_diffrn_orient_refln.angle_chi', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.21', '_geom_hbond.atom_site_label_a', '_diffrn_source.target', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.mat_32', '_cell_measurement_refln.index_h', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_bg_2', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_model_site.display_colour', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c1', '_atom_site.cartn_x_su', '_atom_site.fract_z', '_exptl_crystal_face.diffr_chi', '_diffrn_orient_matrix.ub_33', '_diffrn_orient_matrix.ub_21', '_geom_torsion.atom_site_label_2', '_diffrn_orient_matrix.ub_13', '_model_site.symop', '_atom_site_aniso.b_22', '_cell.length_b', '_space_group.name_h-m_ref', '_geom_angle.site_symmetry_3', '_diffrn_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.index_h', '_diffrn_orient_matrix.ub_12', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site_aniso.b_11_su', '_cell.length_c_su', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_11', '_geom_torsion.site_symmetry_1', '_atom_sites_fract_transform.vec_1', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_h_max', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.diffr_kappa', '_exptl_crystal_face.index_l', '_atom_sites_cartn_transform.mat_33', '_atom_site.cartn_z_su', '_atom_site_aniso.u_22', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_x_su', '_atom_type_scat.cromer_mann_b1', '_geom_bond.site_symmetry_1', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.b_23_su', '_geom_torsion.atom_site_label_4', '_diffrn_standard_refln.index_k', '_atom_type_scat.hi_ang_fox_c3', '_atom_type_scat.dispersion_imag_mo', '_cell.length_b_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_reflns_transf_matrix.22', '_geom_hbond.atom_site_label_h', '_reflns.limit_k_max', '_refln.index_h', '_exptl_crystal_face.diffr_psi', '_reflns.limit_l_max', '_atom_site_aniso.u_12_su', '_atom_site_aniso.b_12', '_refln.index_k', '_geom_angle.atom_site_label_1', '_atom_type.atomic_mass', '_diffrn_refln.index_l', '_atom_site_aniso.b_12_su', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.hi_ang_fox_c0']
TEMPL_ATTR1.4.08 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_attr.cif to cached dictionaries
COM_VAL1.4.05 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_enum.cif to cached dictionaries
Loopable cats:['geom_torsion', 'diffrn_standard_refln', 'audit_author', 'diffrn_radiation_wavelength', 'atom_type', 'journal_index', 'space_group_symop', 'publ_contact_author', 'diffrn_reflns_class', 'citation_author', 'valence_param', 'geom_contact', 'citation', 'geom_bond', 'diffrn_orient_refln', 'model_site', 'publ_author', 'space_group_wyckoff', 'diffrn_attenuator', 'publ_body', 'valence_ref', 'space_group_generator', 'chemical_conn_bond', 'reflns_class', 'atom_site_aniso', 'atom_type_scat', 'geom_hbond', 'audit_link', 'display_colour', 'refine_ls_class', 'atom_site', 'diffrn_refln', 'citation_editor', 'exptl_crystal_face', 'reflns_scale', 'audit_contact_author', 'chemical_conn_atom', 'diffrn_scale_group', 'geom_angle', 'refln', 'publ_manuscript_incl_extra', 'cell_measurement_refln', 'reflns_shell']
Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']}
Expansion cat/obj values: {('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su']}
Keys for categories{'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_author': [['_audit_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'space_group_symop': [['_space_group_symop.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'valence_param': [['_valence_param.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation': [['_citation.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'publ_author': [['_publ_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_body': [['_publ_body.label']], 'valence_ref': [['_valence_ref.id']], 'space_group_generator': [['_space_group_generator.key']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_link': [['_audit_link.block_code']], 'display_colour': [['_display_colour.hue']], 'refine_ls_class': [['_refine_ls_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'audit_contact_author': [['_audit_contact_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']]}
Doing full dictionary initialisation
Target id: geom_torsion
Syntax error at position 1410, line 104839 token =, value =
Surrounding text: .atom_site_label_1 = m1.label
.atom_site_label_2 *= m2.label
.atom_site_label_3 = m3.label
Syntax error in method for geom_torsion; leaving as is
("<class 'SyntaxError'>", 'SyntaxError()')
File "/<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel
meth_ast = parser.parse(drel_expr+"\n",lexer=lexer)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse
return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack
tok = call_errorfunc(self.errorfunc, errtoken, self)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc
r = errorfunc(token)
File "/<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error
raise SyntaxError
None
Target id: _cell.orthogonal_matrix
Found explicit loop category alias: c for cell
Target id: _cell.reciprocal_length_b
Target id: _display_colour.rgb
Found explicit loop category alias: c for display_colour
Target id: _cell.vector_a
Target id: _geom_hbond.distance_ha
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _cell.reciprocal_vector_c
Found explicit loop category alias: c for cell
Target id: _space_group_symop.r
Target id: _refln.b_calc
Target id: _geom_hbond.angle_dha
Found explicit loop category alias: a for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _atom_sites_fract_transform.matrix
Found explicit loop category alias: a for atom_sites_fract_transform
Target id: _atom_site.type_symbol
Target id: atom_type
WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods)
typelist = list()
__pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_1', '_atom_site.restraints', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_23_su', '_atom_site.B_iso_or_equiv', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.label_component_2', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site.label_component_4', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_y', '_atom_site.Cartn_z_su', '_atom_site.type_symbol', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.label', '_atom_site.label_component_5', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.fract_xyz', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11_su', '_atom_site.description', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.occupancy_su', '_atom_site.disorder_assembly', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11', '_atom_site.constraints', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_22_su', '_atom_site.site_symmetry_order', '_atom_site.attached_hydrogens', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.occupancy', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_atom_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile)
if type not in typelist:
typelist = drel_runtime.aug_append(typelist,type)
for type in copy(typelist):
__dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]})
__dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']})
Target id: _space_group_symop.seitz_matrix
Target id: _atom_sites_cartn_transform.mat_23
Target id: _atom_type.radius_contact
Target id: _diffrn_orient_matrix.ubij
Found explicit loop category alias: o for diffrn_orient_matrix
Target id: _diffrn_orient_refln.hkl
Found explicit loop category alias: a for diffrn_orient_refln
Target id: _cell.vector_c
Target id: _cell.convert_uiso_to_uij
Found explicit loop category alias: c for cell
Target id: _geom_hbond.distance_da
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refln.hkl
Found explicit loop category alias: r for refln
Target id: _diffrn_reflns_transf_matrix.tij
Found explicit loop category alias: t for diffrn_reflns_transf_matrix
Target id: _diffrn_reflns.limit_max
Found explicit loop category alias: t for diffrn_reflns
Target id: _atom_sites_cartn_transform.mat_31
Target id: _refln.d_spacing
Target id: _refln.intensity_calc
Target id: _cell.reciprocal_angle_alpha
Found explicit loop category alias: c for cell
Target id: _refln.b_meas
Target id: _cell.vector_b
Target id: geom_contact
WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods)
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr'])
rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for __pi2 in __loop_range2:
if ciffile["_model_site.symop"][__pi2]!='1_555':
continue
radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2])
radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2])
label = ciffile["_model_site.label"][__pi2]
__pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_space_group_symop.id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range3 = range(len(ciffile[__pycitems[0]]))
for ns in __loop_range3:
axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns])
for i in range(drel_runtime.drel_dot(-1,2),2+1,1):
for j in range(drel_runtime.drel_dot(-1,2),2+1,1):
for k in range(drel_runtime.drel_dot(-1,2),2+1,1):
tran = list( StarList([i,j,k]))
bxyz = drel_runtime.drel_add(axyz,tran)
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz)
d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1]))
if d<radb or d>radc:
continue
__dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]})
__dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]})
__dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]})
__dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]})
__dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]})
Target id: _atom_type_scat.cromer_mann_coeffs
Found explicit loop category alias: t for atom_type_scat
Target id: _atom_sites_fract_transform.vector
Found explicit loop category alias: t for atom_sites_fract_transform
Target id: _exptl_crystal.colour
Target id: geom_bond
WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods)
dmin = ciffile['_geom.bond_distance_min']
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for i in __loop_range1:
rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for j in __loop_range2:
if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]:
continue
d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j]))
if d<dmin or d>(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])):
continue
__dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]})
__dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]})
__dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]})
__dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]})
__dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]})
Target id: _atom_type.key
Target id: model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Found category used as item tag: subscribing
Set sub_subject to atom_type
WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods)
atomlist = list()
__pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_1', '_atom_site.restraints', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_23_su', '_atom_site.B_iso_or_equiv', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.label_component_2', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site.label_component_4', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_y', '_atom_site.Cartn_z_su', '_atom_site.type_symbol', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.label', '_atom_site.label_component_5', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.fract_xyz', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11_su', '_atom_site.description', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.occupancy_su', '_atom_site.disorder_assembly', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11', '_atom_site.constraints', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_22_su', '_atom_site.site_symmetry_order', '_atom_site.attached_hydrogens', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.occupancy', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_atom_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
axyz = ciffile["_atom_site.fract_xyz"][__pi1]
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz)
radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond')
radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact')
ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"])
atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0]))
molelist = list()
dmin = ciffile['_geom.bond_distance_min']
m = 0
n = 0
for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist):
if m1!=0:
continue
m = drel_runtime.aug_add(m,1)
n = drel_runtime.aug_add(n,1)
molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m]))
atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m]))
while True:
connect = "no"
for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist):
if m2!=m:
continue
for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist):
dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_space_group_symop.id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for ns in __loop_range2:
axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns])
bxyz,tran = Closest( axyz,a2,ciffile)
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz)
d = numpy.linalg.norm( numpy.subtract(cxyz,c2))
if d>dmin and d<dmax:
ls = list( [ls3[0],Symop( drel_runtime.drel_add(ns,1),tran,ciffile)])
if ls not in drel_runtime.drel_strip( molelist,0):
n = drel_runtime.aug_add(n,1)
molelist = drel_runtime.aug_append(molelist,StarList([ls,bxyz,cxyz,rb3,rc3,n,m]))
atomlist = drel_runtime.aug_remove(atomlist,StarList([ls3,a3,c3,rb3,rc3,m]))
connect = "yes"
if connect=="no":
break
for ls,ax,cx,rb,rc,n,m in copy(molelist):
__dreltarget.update({'_model_site.label':__dreltarget.get('_model_site.label',[])+[ls[0]]})
__dreltarget.update({'_model_site.symop':__dreltarget.get('_model_site.symop',[])+[ls[1]]})
__dreltarget.update({'_model_site.fract_xyz':__dreltarget.get('_model_site.fract_xyz',[])+[ax]})
__dreltarget.update({'_model_site.Cartn_xyz':__dreltarget.get('_model_site.Cartn_xyz',[])+[cx]})
__dreltarget.update({'_model_site.radius_bond':__dreltarget.get('_model_site.radius_bond',[])+[rb]})
__dreltarget.update({'_model_site.radius_contact':__dreltarget.get('_model_site.radius_contact',[])+[rc]})
__dreltarget.update({'_model_site.index':__dreltarget.get('_model_site.index',[])+[n]})
__dreltarget.update({'_model_site.mole_index':__dreltarget.get('_model_site.mole_index',[])+[m]})
Target id: _atom_type.number_in_cell
Found explicit loop category alias: t for atom_type
Target id: _cell.reciprocal_length_a
Target id: _atom_type_scat.hi_ang_fox_coeffs
Found explicit loop category alias: t for atom_type_scat
Target id: _cell.reciprocal_angle_gamma
Found explicit loop category alias: c for cell
Target id: _atom_sites_cartn_transform.mat_12
Target id: _atom_sites_cartn_transform.matrix
Target id: _atom_sites_cartn_transform.mat_11
Target id: _refine_ls.r_factor_all
Target id: _atom_site_aniso.matrix_b
Found explicit loop category alias: a for atom_site_aniso
Target id: _space_group.crystal_system
Target id: _atom_type_scat.dispersion_real
Found explicit loop category alias: q for atom_type_scat
Target id: _geom_hbond.distance_dh
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _model_site.adp_matrix_beta
Found explicit loop category alias: m for model_site
Set sub_subject to atom_site
Set sub_subject to space_group_symop
Target id: _refine_ls.f_calc_precision
Target id: _model_site.type_symbol
Target id: _cell.reciprocal_vector_b
Found explicit loop category alias: c for cell
Target id: _refln.f_calc
Target id: _cell.reciprocal_vector_a
Found explicit loop category alias: c for cell
Target id: _atom_site_aniso.type_symbol
Target id: _diffrn_reflns.limit_min
Found explicit loop category alias: t for diffrn_reflns
Target id: _geom_angle.value
Found explicit loop category alias: a for geom_angle
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _model_site.cartn_xyz
Found explicit loop category alias: m for model_site
Target id: _atom_sites_cartn_transform.mat_21
Target id: _space_group_symop.t
Target id: _reflns.limit_min
Found explicit loop category alias: t for reflns
Target id: _cell.reciprocal_angle_beta
Found explicit loop category alias: c for cell
Target id: _refln.f_meas_su
Target id: _model_site.adp_eigen_system
Target id: _model_site.radius_bond
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Target id: _atom_site.fract_xyz
Found explicit loop category alias: a for atom_site
Target id: _refln.f_squared_calc
Target id: _cell_measurement_refln.hkl
Found explicit loop category alias: c for cell_measurement_refln
Target id: _atom_sites_cartn_transform.mat_13
Target id: _refine_diff.density_rms
Target id: _refln.f_meas
Target id: _atom_sites_cartn_transform.mat_32
Target id: _exptl_crystal_face.hkl
Found explicit loop category alias: f for exptl_crystal_face
Target id: _cell.reciprocal_metric_tensor
Found explicit loop category alias: c for cell
Target id: _atom_site_aniso.matrix_u
Found explicit loop category alias: a for atom_site_aniso
Target id: _space_group.multiplicity
Target id: _cell.atomic_mass
Target id: _refln.f_complex
Found explicit loop category alias: r for refln
Found category used as item tag: subscribing
Set sub_subject to atom_type_scat
Target id: _cell.reciprocal_orthogonal_matrix
Target id: _refln.a_meas
Target id: _refln.a_calc
Target id: _space_group_symop.id
Target id: _reflns_shell.d_res_limits
Found explicit loop category alias: s for reflns_shell
Target id: _atom_sites_cartn_transform.mat_22
Target id: _atom_type_scat.dispersion_imag
Found explicit loop category alias: q for atom_type_scat
Target id: _model_site.radius_contact
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Target id: _cell.reciprocal_length_c
Target id: _exptl_crystal.density_diffrn
Target id: _atom_site.cartn_xyz
Found explicit loop category alias: a for atom_site
Target id: _geom_contact.distance
Found explicit loop category alias: c for geom_contact
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refine_diff.density_min
Target id: _refln.form_factor_table
Found explicit loop category alias: r for refln
Target id: _refln.f_squared_meas
Target id: _atom_sites_cartn_transform.mat_33
Target id: _cell.convert_uij_to_betaij
Found explicit loop category alias: c for cell
Target id: _diffrn_refln.hkl
Found explicit loop category alias: a for diffrn_refln
Target id: geom_angle
WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods)
dmin = ciffile['_geom.bond_distance_min']
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for i in __loop_range1:
rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for j in __loop_range2:
if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]:
continue
v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i])
d1 = numpy.linalg.norm( v1)
if d1<dmin or d1>(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])):
continue
rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range3 = range(len(ciffile[__pycitems[0]]))
__loop_range3 = [a for a in __loop_range3 if a > j]
for k in __loop_range3:
if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]:
continue
v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i])
d2 = numpy.linalg.norm( v2)
if d2<dmin or d2>(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])):
continue
angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2)))))
__dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]})
__dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]})
__dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]})
__dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]})
__dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]})
__dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]})
__dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]})
__dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]})
Target id: _refln.sin_theta_over_lambda
Found explicit loop category alias: r for refln
Target id: _atom_type_scat.dispersion
Found explicit loop category alias: s for atom_type_scat
Target id: _cell.metric_tensor
Found explicit loop category alias: c for cell
Target id: _atom_sites_cartn_transform.vector
Target id: _model_site.fract_xyz
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refln.f_squared_meas_su
Target id: _reflns.limit_max
Found explicit loop category alias: t for reflns
Target id: _geom_bond.distance
Found explicit loop category alias: b for geom_bond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _atom_site.site_symmetry_multiplicity
Found explicit loop category alias: a for atom_site
Target id: _refine_diff.density_max
Target id: _exptl_crystal.f_000
Target id: _space_group_symop.rt
Target id: _refln.phase_calc
Target id: _diffrn_standard_refln.hkl
Found explicit loop category alias: d for diffrn_standard_refln
Target id: _atom_site.tensor_beta
Found explicit loop category alias: a for atom_site
Target id: _cell.volume
Found explicit loop category alias: c for cell
Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"]
Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }']
Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"]
Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }']
Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"]
ok
testOldAlias (TestPyCIFRW.DicStructureTestCase)
Test finding an older form of a new dataname ... Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }']
Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"]
WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods)
def AtomType (s,ciffile):
m = len( s)
n = 1
if m>1 and s[1] not in '0123456789':
n = 2
if m>2 and s[2] in '+-':
n = 3
if m>3 and s[3] in '+-':
n = 4
AtomType = s[0:n]
return AtomType
WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods)
def Closest (v,w,ciffile):
d = numpy.subtract(v,w)
t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d))
Closest = list( [drel_runtime.drel_add(v,t),t])
return Closest
WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods)
def Symop (n,t,ciffile):
d = drel_runtime.drel_add(t,5)
Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2]))
return Symop
Set sub_subject to space_group_symop
WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods)
def SymEquiv (c,x,ciffile):
s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop')
SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile))
return SymEquiv
WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods)
def SymKey (s,ciffile):
if s=='.':
n = 1
else:
n = int( s[0])
SymKey = n
return SymKey
WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods)
def SeitzFromJones (j,ciffile):
joneschrs = "123456xyz/,+- "
s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64')
axis = 0
sign = 1
inum = 0
for i in range(0,numpy.subtract(len( j),1)+1,1):
c = j[i]
if c not in joneschrs:
print( 'illegal char in symmetry xyz')
if c==' ':
continue
if c==',':
axis = drel_runtime.aug_add(axis,1)
inum = 0
sign = 1
elif c=='+':
sign = drel_runtime.drel_dot(+1,1)
elif c=='-':
sign = drel_runtime.drel_dot(-1,1)
elif c=='x':
s[axis,0] = sign
elif c=='y':
s[axis,1] = sign
elif c=='z':
s[axis,2] = sign
else:
if inum==0:
m = int( c)
if inum==1 and c!='/':
print( 'illegal num in symmetry xyz')
if inum==2:
n = int( c)
if n==5:
print( 'illegal translation in symmetry xyz')
s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1]
sign = 1
inum = drel_runtime.aug_add(inum,1)
SeitzFromJones = s
return SeitzFromJones
WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods)
def SymLat (s,ciffile):
if s[0]==' ':
v = StarList([5,5,5])
else:
v = StarList([int( s[2]),int( s[3]),int( s[4])])
SymLat = numpy.subtract(v,5)
return SymLat
CIF_CORE3.0.06 is a DDLm dictionary
Import mode All applied to following frames
['_reflns.limit_k_min', '_geom_torsion.atom_site_label_3', '_geom_angle.atom_site_label_3', '_cell_measurement_refln.index_l', '_atom_type.radius_bond', '_atom_site.label_component_2', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_31', '_diffrn_orient_refln.index_h', '_diffrn_reflns_transf_matrix.33', '_atom_site.label_component_6', '_atom_type_scat.cromer_mann_a4', '_geom_angle.site_symmetry_2', '_geom_bond.site_symmetry_2', '_atom_site_aniso.u_23', '_diffrn_reflns.limit_h_min', '_atom_sites_fract_transform.mat_21', '_geom_hbond.site_symmetry_d', '_atom_site.fract_x', '_atom_sites_cartn_transform.mat_23', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns_transf_matrix.12', '_atom_site.label', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_c', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.u_23_su', '_cell.angle_beta_su', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_33', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_orient_refln.angle_psi', '_atom_type.atomic_number', '_atom_site_aniso.b_13', '_atom_sites_cartn_transform.mat_31', '_display_colour.hue', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.32', '_diffrn_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_type.electron_count', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_1', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_12', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_refln.index_k', '_geom_torsion.site_symmetry_4', '_cell.angle_alpha_su', '_diffrn_refln.angle_theta', '_space_group.name_schoenflies', '_exptl_crystal_appearance.hue', '_atom_type_scat.dispersion_real_cu', '_display_colour.red', '_atom_site_aniso.u_12', '_atom_sites_fract_transform.mat_33', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_y', '_diffrn_orient_refln.angle_kappa', '_atom_site.cartn_z', '_diffrn_refln.counts_peak', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_12', '_exptl_crystal_face.index_k', '_atom_site.label_component_5', '_geom_hbond.site_symmetry_h', '_atom_sites_cartn_transform.mat_11', '_cell.angle_gamma', '_geom_torsion.site_symmetry_2', '_cell.angle_gamma_su', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.11', '_cell.length_a_su', '_diffrn_refln.angle_chi', '_geom_contact.atom_site_label_2', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_x', '_diffrn_refln.angle_psi', '_diffrn_refln.angle_phi', '_exptl_crystal_face.diffr_phi', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_33_su', '_reflns.limit_l_min', '_diffrn_reflns.limit_k_min', '_geom_angle.site_symmetry_1', '_diffrn_refln.index_k', '_reflns.limit_h_min', '_diffrn_orient_refln.index_l', '_reflns.limit_h_max', '_cell.length_c', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_0', '_geom_contact.atom_site_label_1', '_cell_measurement_refln.index_k', '_atom_site_aniso.b_23', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a3', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_22', '_cell.length_a', '_atom_site_aniso.u_22_su', '_display_colour.green', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.mat_11', '_diffrn_reflns_transf_matrix.31', '_atom_site.fract_y_su', '_atom_site_aniso.u_13_su', '_atom_site.label_component_4', '_cell.angle_alpha', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_22_su', '_atom_type.display_colour', '_atom_site_aniso.b_33_su', '_atom_site.cartn_y_su', '_diffrn_refln.counts_total', '_atom_sites_cartn_transform.vec_3', '_atom_sites_fract_transform.mat_32', '_refln.index_l', '_diffrn_orient_refln.angle_chi', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.21', '_geom_hbond.atom_site_label_a', '_diffrn_source.target', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.mat_32', '_cell_measurement_refln.index_h', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_bg_2', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_model_site.display_colour', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c1', '_atom_site.cartn_x_su', '_atom_site.fract_z', '_exptl_crystal_face.diffr_chi', '_diffrn_orient_matrix.ub_33', '_diffrn_orient_matrix.ub_21', '_geom_torsion.atom_site_label_2', '_diffrn_orient_matrix.ub_13', '_model_site.symop', '_atom_site_aniso.b_22', '_cell.length_b', '_space_group.name_h-m_ref', '_geom_angle.site_symmetry_3', '_diffrn_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.index_h', '_diffrn_orient_matrix.ub_12', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site_aniso.b_11_su', '_cell.length_c_su', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_11', '_geom_torsion.site_symmetry_1', '_atom_sites_fract_transform.vec_1', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_h_max', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.diffr_kappa', '_exptl_crystal_face.index_l', '_atom_sites_cartn_transform.mat_33', '_atom_site.cartn_z_su', '_atom_site_aniso.u_22', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_x_su', '_atom_type_scat.cromer_mann_b1', '_geom_bond.site_symmetry_1', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.b_23_su', '_geom_torsion.atom_site_label_4', '_diffrn_standard_refln.index_k', '_atom_type_scat.hi_ang_fox_c3', '_atom_type_scat.dispersion_imag_mo', '_cell.length_b_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_reflns_transf_matrix.22', '_geom_hbond.atom_site_label_h', '_reflns.limit_k_max', '_refln.index_h', '_exptl_crystal_face.diffr_psi', '_reflns.limit_l_max', '_atom_site_aniso.u_12_su', '_atom_site_aniso.b_12', '_refln.index_k', '_geom_angle.atom_site_label_1', '_atom_type.atomic_mass', '_diffrn_refln.index_l', '_atom_site_aniso.b_12_su', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.hi_ang_fox_c0']
TEMPL_ATTR1.4.08 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_attr.cif to cached dictionaries
COM_VAL1.4.05 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_enum.cif to cached dictionaries
Loopable cats:['geom_torsion', 'diffrn_standard_refln', 'audit_author', 'diffrn_radiation_wavelength', 'atom_type', 'journal_index', 'space_group_symop', 'publ_contact_author', 'diffrn_reflns_class', 'citation_author', 'valence_param', 'geom_contact', 'citation', 'geom_bond', 'diffrn_orient_refln', 'model_site', 'publ_author', 'space_group_wyckoff', 'diffrn_attenuator', 'publ_body', 'valence_ref', 'space_group_generator', 'chemical_conn_bond', 'reflns_class', 'atom_site_aniso', 'atom_type_scat', 'geom_hbond', 'audit_link', 'display_colour', 'refine_ls_class', 'atom_site', 'diffrn_refln', 'citation_editor', 'exptl_crystal_face', 'reflns_scale', 'audit_contact_author', 'chemical_conn_atom', 'diffrn_scale_group', 'geom_angle', 'refln', 'publ_manuscript_incl_extra', 'cell_measurement_refln', 'reflns_shell']
Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']}
Expansion cat/obj values: {('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su']}
Keys for categories{'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_author': [['_audit_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'space_group_symop': [['_space_group_symop.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'valence_param': [['_valence_param.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation': [['_citation.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'publ_author': [['_publ_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_body': [['_publ_body.label']], 'valence_ref': [['_valence_ref.id']], 'space_group_generator': [['_space_group_generator.key']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_link': [['_audit_link.block_code']], 'display_colour': [['_display_colour.hue']], 'refine_ls_class': [['_refine_ls_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'audit_contact_author': [['_audit_contact_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']]}
Doing full dictionary initialisation
Target id: geom_torsion
Syntax error at position 1410, line 110893 token =, value =
Surrounding text: .atom_site_label_1 = m1.label
.atom_site_label_2 *= m2.label
.atom_site_label_3 = m3.label
Syntax error in method for geom_torsion; leaving as is
("<class 'SyntaxError'>", 'SyntaxError()')
File "/<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel
meth_ast = parser.parse(drel_expr+"\n",lexer=lexer)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse
return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack
tok = call_errorfunc(self.errorfunc, errtoken, self)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc
r = errorfunc(token)
File "/<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error
raise SyntaxError
None
Target id: _cell.orthogonal_matrix
Found explicit loop category alias: c for cell
Target id: _cell.reciprocal_length_b
Target id: _display_colour.rgb
Found explicit loop category alias: c for display_colour
Target id: _cell.vector_a
Target id: _geom_hbond.distance_ha
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _cell.reciprocal_vector_c
Found explicit loop category alias: c for cell
Target id: _space_group_symop.r
Target id: _refln.b_calc
Target id: _geom_hbond.angle_dha
Found explicit loop category alias: a for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _atom_sites_fract_transform.matrix
Found explicit loop category alias: a for atom_sites_fract_transform
Target id: _atom_site.type_symbol
Target id: atom_type
WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods)
typelist = list()
__pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_1', '_atom_site.restraints', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_23_su', '_atom_site.B_iso_or_equiv', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.label_component_2', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site.label_component_4', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_y', '_atom_site.Cartn_z_su', '_atom_site.type_symbol', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.label', '_atom_site.label_component_5', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.fract_xyz', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11_su', '_atom_site.description', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.occupancy_su', '_atom_site.disorder_assembly', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11', '_atom_site.constraints', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_22_su', '_atom_site.site_symmetry_order', '_atom_site.attached_hydrogens', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.occupancy', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_atom_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile)
if type not in typelist:
typelist = drel_runtime.aug_append(typelist,type)
for type in copy(typelist):
__dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]})
__dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']})
Target id: _space_group_symop.seitz_matrix
Target id: _atom_sites_cartn_transform.mat_23
Target id: _atom_type.radius_contact
Target id: _diffrn_orient_matrix.ubij
Found explicit loop category alias: o for diffrn_orient_matrix
Target id: _diffrn_orient_refln.hkl
Found explicit loop category alias: a for diffrn_orient_refln
Target id: _cell.vector_c
Target id: _cell.convert_uiso_to_uij
Found explicit loop category alias: c for cell
Target id: _geom_hbond.distance_da
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refln.hkl
Found explicit loop category alias: r for refln
Target id: _diffrn_reflns_transf_matrix.tij
Found explicit loop category alias: t for diffrn_reflns_transf_matrix
Target id: _diffrn_reflns.limit_max
Found explicit loop category alias: t for diffrn_reflns
Target id: _atom_sites_cartn_transform.mat_31
Target id: _refln.d_spacing
Target id: _refln.intensity_calc
Target id: _cell.reciprocal_angle_alpha
Found explicit loop category alias: c for cell
Target id: _refln.b_meas
Target id: _cell.vector_b
Target id: geom_contact
WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods)
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr'])
rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for __pi2 in __loop_range2:
if ciffile["_model_site.symop"][__pi2]!='1_555':
continue
radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2])
radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2])
label = ciffile["_model_site.label"][__pi2]
__pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_space_group_symop.id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range3 = range(len(ciffile[__pycitems[0]]))
for ns in __loop_range3:
axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns])
for i in range(drel_runtime.drel_dot(-1,2),2+1,1):
for j in range(drel_runtime.drel_dot(-1,2),2+1,1):
for k in range(drel_runtime.drel_dot(-1,2),2+1,1):
tran = list( StarList([i,j,k]))
bxyz = drel_runtime.drel_add(axyz,tran)
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz)
d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1]))
if d<radb or d>radc:
continue
__dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]})
__dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]})
__dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]})
__dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]})
__dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]})
Target id: _atom_type_scat.cromer_mann_coeffs
Found explicit loop category alias: t for atom_type_scat
Target id: _atom_sites_fract_transform.vector
Found explicit loop category alias: t for atom_sites_fract_transform
Target id: _exptl_crystal.colour
Target id: geom_bond
WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods)
dmin = ciffile['_geom.bond_distance_min']
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for i in __loop_range1:
rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for j in __loop_range2:
if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]:
continue
d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j]))
if d<dmin or d>(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])):
continue
__dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]})
__dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]})
__dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]})
__dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]})
__dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]})
Target id: _atom_type.key
Target id: model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Found category used as item tag: subscribing
Set sub_subject to atom_type
WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods)
atomlist = list()
__pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_1', '_atom_site.restraints', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_23_su', '_atom_site.B_iso_or_equiv', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.label_component_2', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site.label_component_4', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_y', '_atom_site.Cartn_z_su', '_atom_site.type_symbol', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.label', '_atom_site.label_component_5', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.fract_xyz', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11_su', '_atom_site.description', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.occupancy_su', '_atom_site.disorder_assembly', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11', '_atom_site.constraints', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_22_su', '_atom_site.site_symmetry_order', '_atom_site.attached_hydrogens', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.occupancy', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_atom_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
axyz = ciffile["_atom_site.fract_xyz"][__pi1]
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz)
radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond')
radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact')
ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"])
atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0]))
molelist = list()
dmin = ciffile['_geom.bond_distance_min']
m = 0
n = 0
for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist):
if m1!=0:
continue
m = drel_runtime.aug_add(m,1)
n = drel_runtime.aug_add(n,1)
molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m]))
atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m]))
while True:
connect = "no"
for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist):
if m2!=m:
continue
for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist):
dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_space_group_symop.id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for ns in __loop_range2:
axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns])
bxyz,tran = Closest( axyz,a2,ciffile)
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz)
d = numpy.linalg.norm( numpy.subtract(cxyz,c2))
if d>dmin and d<dmax:
ls = list( [ls3[0],Symop( drel_runtime.drel_add(ns,1),tran,ciffile)])
if ls not in drel_runtime.drel_strip( molelist,0):
n = drel_runtime.aug_add(n,1)
molelist = drel_runtime.aug_append(molelist,StarList([ls,bxyz,cxyz,rb3,rc3,n,m]))
atomlist = drel_runtime.aug_remove(atomlist,StarList([ls3,a3,c3,rb3,rc3,m]))
connect = "yes"
if connect=="no":
break
for ls,ax,cx,rb,rc,n,m in copy(molelist):
__dreltarget.update({'_model_site.label':__dreltarget.get('_model_site.label',[])+[ls[0]]})
__dreltarget.update({'_model_site.symop':__dreltarget.get('_model_site.symop',[])+[ls[1]]})
__dreltarget.update({'_model_site.fract_xyz':__dreltarget.get('_model_site.fract_xyz',[])+[ax]})
__dreltarget.update({'_model_site.Cartn_xyz':__dreltarget.get('_model_site.Cartn_xyz',[])+[cx]})
__dreltarget.update({'_model_site.radius_bond':__dreltarget.get('_model_site.radius_bond',[])+[rb]})
__dreltarget.update({'_model_site.radius_contact':__dreltarget.get('_model_site.radius_contact',[])+[rc]})
__dreltarget.update({'_model_site.index':__dreltarget.get('_model_site.index',[])+[n]})
__dreltarget.update({'_model_site.mole_index':__dreltarget.get('_model_site.mole_index',[])+[m]})
Target id: _atom_type.number_in_cell
Found explicit loop category alias: t for atom_type
Target id: _cell.reciprocal_length_a
Target id: _atom_type_scat.hi_ang_fox_coeffs
Found explicit loop category alias: t for atom_type_scat
Target id: _cell.reciprocal_angle_gamma
Found explicit loop category alias: c for cell
Target id: _atom_sites_cartn_transform.mat_12
Target id: _atom_sites_cartn_transform.matrix
Target id: _atom_sites_cartn_transform.mat_11
Target id: _refine_ls.r_factor_all
Target id: _atom_site_aniso.matrix_b
Found explicit loop category alias: a for atom_site_aniso
Target id: _space_group.crystal_system
Target id: _atom_type_scat.dispersion_real
Found explicit loop category alias: q for atom_type_scat
Target id: _geom_hbond.distance_dh
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _model_site.adp_matrix_beta
Found explicit loop category alias: m for model_site
Set sub_subject to atom_site
Set sub_subject to space_group_symop
Target id: _refine_ls.f_calc_precision
Target id: _model_site.type_symbol
Target id: _cell.reciprocal_vector_b
Found explicit loop category alias: c for cell
Target id: _refln.f_calc
Target id: _cell.reciprocal_vector_a
Found explicit loop category alias: c for cell
Target id: _atom_site_aniso.type_symbol
Target id: _diffrn_reflns.limit_min
Found explicit loop category alias: t for diffrn_reflns
Target id: _geom_angle.value
Found explicit loop category alias: a for geom_angle
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _model_site.cartn_xyz
Found explicit loop category alias: m for model_site
Target id: _atom_sites_cartn_transform.mat_21
Target id: _space_group_symop.t
Target id: _reflns.limit_min
Found explicit loop category alias: t for reflns
Target id: _cell.reciprocal_angle_beta
Found explicit loop category alias: c for cell
Target id: _refln.f_meas_su
Target id: _model_site.adp_eigen_system
Target id: _model_site.radius_bond
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Target id: _atom_site.fract_xyz
Found explicit loop category alias: a for atom_site
Target id: _refln.f_squared_calc
Target id: _cell_measurement_refln.hkl
Found explicit loop category alias: c for cell_measurement_refln
Target id: _atom_sites_cartn_transform.mat_13
Target id: _refine_diff.density_rms
Target id: _refln.f_meas
Target id: _atom_sites_cartn_transform.mat_32
Target id: _exptl_crystal_face.hkl
Found explicit loop category alias: f for exptl_crystal_face
Target id: _cell.reciprocal_metric_tensor
Found explicit loop category alias: c for cell
Target id: _atom_site_aniso.matrix_u
Found explicit loop category alias: a for atom_site_aniso
Target id: _space_group.multiplicity
Target id: _cell.atomic_mass
Target id: _refln.f_complex
Found explicit loop category alias: r for refln
Found category used as item tag: subscribing
Set sub_subject to atom_type_scat
Target id: _cell.reciprocal_orthogonal_matrix
Target id: _refln.a_meas
Target id: _refln.a_calc
Target id: _space_group_symop.id
Target id: _reflns_shell.d_res_limits
Found explicit loop category alias: s for reflns_shell
Target id: _atom_sites_cartn_transform.mat_22
Target id: _atom_type_scat.dispersion_imag
Found explicit loop category alias: q for atom_type_scat
Target id: _model_site.radius_contact
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Target id: _cell.reciprocal_length_c
Target id: _exptl_crystal.density_diffrn
Target id: _atom_site.cartn_xyz
Found explicit loop category alias: a for atom_site
Target id: _geom_contact.distance
Found explicit loop category alias: c for geom_contact
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refine_diff.density_min
Target id: _refln.form_factor_table
Found explicit loop category alias: r for refln
Target id: _refln.f_squared_meas
Target id: _atom_sites_cartn_transform.mat_33
Target id: _cell.convert_uij_to_betaij
Found explicit loop category alias: c for cell
Target id: _diffrn_refln.hkl
Found explicit loop category alias: a for diffrn_refln
Target id: geom_angle
WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods)
dmin = ciffile['_geom.bond_distance_min']
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for i in __loop_range1:
rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for j in __loop_range2:
if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]:
continue
v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i])
d1 = numpy.linalg.norm( v1)
if d1<dmin or d1>(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])):
continue
rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range3 = range(len(ciffile[__pycitems[0]]))
__loop_range3 = [a for a in __loop_range3 if a > j]
for k in __loop_range3:
if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]:
continue
v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i])
d2 = numpy.linalg.norm( v2)
if d2<dmin or d2>(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])):
continue
angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2)))))
__dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]})
__dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]})
__dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]})
__dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]})
__dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]})
__dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]})
__dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]})
__dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]})
Target id: _refln.sin_theta_over_lambda
Found explicit loop category alias: r for refln
Target id: _atom_type_scat.dispersion
Found explicit loop category alias: s for atom_type_scat
Target id: _cell.metric_tensor
Found explicit loop category alias: c for cell
Target id: _atom_sites_cartn_transform.vector
Target id: _model_site.fract_xyz
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refln.f_squared_meas_su
Target id: _reflns.limit_max
Found explicit loop category alias: t for reflns
Target id: _geom_bond.distance
Found explicit loop category alias: b for geom_bond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _atom_site.site_symmetry_multiplicity
Found explicit loop category alias: a for atom_site
Target id: _refine_diff.density_max
Target id: _exptl_crystal.f_000
Target id: _space_group_symop.rt
Target id: _refln.phase_calc
Target id: _diffrn_standard_refln.hkl
Found explicit loop category alias: d for diffrn_standard_refln
Target id: _atom_site.tensor_beta
Found explicit loop category alias: a for atom_site
Target id: _cell.volume
Found explicit loop category alias: c for cell
Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"]
Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }']
Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"]
Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }']
Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"]
ok
testPacketCalcs (TestPyCIFRW.DicStructureTestCase)
Test that a star packet can calculate missing values ... Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }']
Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"]
WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods)
def AtomType (s,ciffile):
m = len( s)
n = 1
if m>1 and s[1] not in '0123456789':
n = 2
if m>2 and s[2] in '+-':
n = 3
if m>3 and s[3] in '+-':
n = 4
AtomType = s[0:n]
return AtomType
WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods)
def Closest (v,w,ciffile):
d = numpy.subtract(v,w)
t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d))
Closest = list( [drel_runtime.drel_add(v,t),t])
return Closest
WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods)
def Symop (n,t,ciffile):
d = drel_runtime.drel_add(t,5)
Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2]))
return Symop
Set sub_subject to space_group_symop
WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods)
def SymEquiv (c,x,ciffile):
s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop')
SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile))
return SymEquiv
WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods)
def SymKey (s,ciffile):
if s=='.':
n = 1
else:
n = int( s[0])
SymKey = n
return SymKey
WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods)
def SeitzFromJones (j,ciffile):
joneschrs = "123456xyz/,+- "
s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64')
axis = 0
sign = 1
inum = 0
for i in range(0,numpy.subtract(len( j),1)+1,1):
c = j[i]
if c not in joneschrs:
print( 'illegal char in symmetry xyz')
if c==' ':
continue
if c==',':
axis = drel_runtime.aug_add(axis,1)
inum = 0
sign = 1
elif c=='+':
sign = drel_runtime.drel_dot(+1,1)
elif c=='-':
sign = drel_runtime.drel_dot(-1,1)
elif c=='x':
s[axis,0] = sign
elif c=='y':
s[axis,1] = sign
elif c=='z':
s[axis,2] = sign
else:
if inum==0:
m = int( c)
if inum==1 and c!='/':
print( 'illegal num in symmetry xyz')
if inum==2:
n = int( c)
if n==5:
print( 'illegal translation in symmetry xyz')
s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1]
sign = 1
inum = drel_runtime.aug_add(inum,1)
SeitzFromJones = s
return SeitzFromJones
WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods)
def SymLat (s,ciffile):
if s[0]==' ':
v = StarList([5,5,5])
else:
v = StarList([int( s[2]),int( s[3]),int( s[4])])
SymLat = numpy.subtract(v,5)
return SymLat
CIF_CORE3.0.06 is a DDLm dictionary
Import mode All applied to following frames
['_reflns.limit_k_min', '_geom_torsion.atom_site_label_3', '_geom_angle.atom_site_label_3', '_cell_measurement_refln.index_l', '_atom_type.radius_bond', '_atom_site.label_component_2', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_31', '_diffrn_orient_refln.index_h', '_diffrn_reflns_transf_matrix.33', '_atom_site.label_component_6', '_atom_type_scat.cromer_mann_a4', '_geom_angle.site_symmetry_2', '_geom_bond.site_symmetry_2', '_atom_site_aniso.u_23', '_diffrn_reflns.limit_h_min', '_atom_sites_fract_transform.mat_21', '_geom_hbond.site_symmetry_d', '_atom_site.fract_x', '_atom_sites_cartn_transform.mat_23', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns_transf_matrix.12', '_atom_site.label', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_c', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.u_23_su', '_cell.angle_beta_su', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_33', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_orient_refln.angle_psi', '_atom_type.atomic_number', '_atom_site_aniso.b_13', '_atom_sites_cartn_transform.mat_31', '_display_colour.hue', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.32', '_diffrn_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_type.electron_count', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_1', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_12', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_refln.index_k', '_geom_torsion.site_symmetry_4', '_cell.angle_alpha_su', '_diffrn_refln.angle_theta', '_space_group.name_schoenflies', '_exptl_crystal_appearance.hue', '_atom_type_scat.dispersion_real_cu', '_display_colour.red', '_atom_site_aniso.u_12', '_atom_sites_fract_transform.mat_33', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_y', '_diffrn_orient_refln.angle_kappa', '_atom_site.cartn_z', '_diffrn_refln.counts_peak', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_12', '_exptl_crystal_face.index_k', '_atom_site.label_component_5', '_geom_hbond.site_symmetry_h', '_atom_sites_cartn_transform.mat_11', '_cell.angle_gamma', '_geom_torsion.site_symmetry_2', '_cell.angle_gamma_su', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.11', '_cell.length_a_su', '_diffrn_refln.angle_chi', '_geom_contact.atom_site_label_2', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_x', '_diffrn_refln.angle_psi', '_diffrn_refln.angle_phi', '_exptl_crystal_face.diffr_phi', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_33_su', '_reflns.limit_l_min', '_diffrn_reflns.limit_k_min', '_geom_angle.site_symmetry_1', '_diffrn_refln.index_k', '_reflns.limit_h_min', '_diffrn_orient_refln.index_l', '_reflns.limit_h_max', '_cell.length_c', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_0', '_geom_contact.atom_site_label_1', '_cell_measurement_refln.index_k', '_atom_site_aniso.b_23', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a3', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_22', '_cell.length_a', '_atom_site_aniso.u_22_su', '_display_colour.green', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.mat_11', '_diffrn_reflns_transf_matrix.31', '_atom_site.fract_y_su', '_atom_site_aniso.u_13_su', '_atom_site.label_component_4', '_cell.angle_alpha', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_22_su', '_atom_type.display_colour', '_atom_site_aniso.b_33_su', '_atom_site.cartn_y_su', '_diffrn_refln.counts_total', '_atom_sites_cartn_transform.vec_3', '_atom_sites_fract_transform.mat_32', '_refln.index_l', '_diffrn_orient_refln.angle_chi', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.21', '_geom_hbond.atom_site_label_a', '_diffrn_source.target', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.mat_32', '_cell_measurement_refln.index_h', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_bg_2', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_model_site.display_colour', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c1', '_atom_site.cartn_x_su', '_atom_site.fract_z', '_exptl_crystal_face.diffr_chi', '_diffrn_orient_matrix.ub_33', '_diffrn_orient_matrix.ub_21', '_geom_torsion.atom_site_label_2', '_diffrn_orient_matrix.ub_13', '_model_site.symop', '_atom_site_aniso.b_22', '_cell.length_b', '_space_group.name_h-m_ref', '_geom_angle.site_symmetry_3', '_diffrn_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.index_h', '_diffrn_orient_matrix.ub_12', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site_aniso.b_11_su', '_cell.length_c_su', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_11', '_geom_torsion.site_symmetry_1', '_atom_sites_fract_transform.vec_1', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_h_max', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.diffr_kappa', '_exptl_crystal_face.index_l', '_atom_sites_cartn_transform.mat_33', '_atom_site.cartn_z_su', '_atom_site_aniso.u_22', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_x_su', '_atom_type_scat.cromer_mann_b1', '_geom_bond.site_symmetry_1', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.b_23_su', '_geom_torsion.atom_site_label_4', '_diffrn_standard_refln.index_k', '_atom_type_scat.hi_ang_fox_c3', '_atom_type_scat.dispersion_imag_mo', '_cell.length_b_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_reflns_transf_matrix.22', '_geom_hbond.atom_site_label_h', '_reflns.limit_k_max', '_refln.index_h', '_exptl_crystal_face.diffr_psi', '_reflns.limit_l_max', '_atom_site_aniso.u_12_su', '_atom_site_aniso.b_12', '_refln.index_k', '_geom_angle.atom_site_label_1', '_atom_type.atomic_mass', '_diffrn_refln.index_l', '_atom_site_aniso.b_12_su', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.hi_ang_fox_c0']
TEMPL_ATTR1.4.08 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_attr.cif to cached dictionaries
COM_VAL1.4.05 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_enum.cif to cached dictionaries
Loopable cats:['geom_torsion', 'diffrn_standard_refln', 'audit_author', 'diffrn_radiation_wavelength', 'atom_type', 'journal_index', 'space_group_symop', 'publ_contact_author', 'diffrn_reflns_class', 'citation_author', 'valence_param', 'geom_contact', 'citation', 'geom_bond', 'diffrn_orient_refln', 'model_site', 'publ_author', 'space_group_wyckoff', 'diffrn_attenuator', 'publ_body', 'valence_ref', 'space_group_generator', 'chemical_conn_bond', 'reflns_class', 'atom_site_aniso', 'atom_type_scat', 'geom_hbond', 'audit_link', 'display_colour', 'refine_ls_class', 'atom_site', 'diffrn_refln', 'citation_editor', 'exptl_crystal_face', 'reflns_scale', 'audit_contact_author', 'chemical_conn_atom', 'diffrn_scale_group', 'geom_angle', 'refln', 'publ_manuscript_incl_extra', 'cell_measurement_refln', 'reflns_shell']
Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']}
Expansion cat/obj values: {('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su']}
Keys for categories{'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_author': [['_audit_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'space_group_symop': [['_space_group_symop.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'valence_param': [['_valence_param.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation': [['_citation.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'publ_author': [['_publ_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_body': [['_publ_body.label']], 'valence_ref': [['_valence_ref.id']], 'space_group_generator': [['_space_group_generator.key']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_link': [['_audit_link.block_code']], 'display_colour': [['_display_colour.hue']], 'refine_ls_class': [['_refine_ls_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'audit_contact_author': [['_audit_contact_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']]}
Doing full dictionary initialisation
Target id: geom_torsion
Syntax error at position 1410, line 116947 token =, value =
Surrounding text: .atom_site_label_1 = m1.label
.atom_site_label_2 *= m2.label
.atom_site_label_3 = m3.label
Syntax error in method for geom_torsion; leaving as is
("<class 'SyntaxError'>", 'SyntaxError()')
File "/<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel
meth_ast = parser.parse(drel_expr+"\n",lexer=lexer)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse
return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack
tok = call_errorfunc(self.errorfunc, errtoken, self)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc
r = errorfunc(token)
File "/<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error
raise SyntaxError
None
Target id: _cell.orthogonal_matrix
Found explicit loop category alias: c for cell
Target id: _cell.reciprocal_length_b
Target id: _display_colour.rgb
Found explicit loop category alias: c for display_colour
Target id: _cell.vector_a
Target id: _geom_hbond.distance_ha
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _cell.reciprocal_vector_c
Found explicit loop category alias: c for cell
Target id: _space_group_symop.r
Target id: _refln.b_calc
Target id: _geom_hbond.angle_dha
Found explicit loop category alias: a for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _atom_sites_fract_transform.matrix
Found explicit loop category alias: a for atom_sites_fract_transform
Target id: _atom_site.type_symbol
Target id: atom_type
WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods)
typelist = list()
__pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_1', '_atom_site.restraints', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_23_su', '_atom_site.B_iso_or_equiv', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.label_component_2', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site.label_component_4', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_y', '_atom_site.Cartn_z_su', '_atom_site.type_symbol', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.label', '_atom_site.label_component_5', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.fract_xyz', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11_su', '_atom_site.description', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.occupancy_su', '_atom_site.disorder_assembly', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11', '_atom_site.constraints', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_22_su', '_atom_site.site_symmetry_order', '_atom_site.attached_hydrogens', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.occupancy', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_atom_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile)
if type not in typelist:
typelist = drel_runtime.aug_append(typelist,type)
for type in copy(typelist):
__dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]})
__dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']})
Target id: _space_group_symop.seitz_matrix
Target id: _atom_sites_cartn_transform.mat_23
Target id: _atom_type.radius_contact
Target id: _diffrn_orient_matrix.ubij
Found explicit loop category alias: o for diffrn_orient_matrix
Target id: _diffrn_orient_refln.hkl
Found explicit loop category alias: a for diffrn_orient_refln
Target id: _cell.vector_c
Target id: _cell.convert_uiso_to_uij
Found explicit loop category alias: c for cell
Target id: _geom_hbond.distance_da
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refln.hkl
Found explicit loop category alias: r for refln
Target id: _diffrn_reflns_transf_matrix.tij
Found explicit loop category alias: t for diffrn_reflns_transf_matrix
Target id: _diffrn_reflns.limit_max
Found explicit loop category alias: t for diffrn_reflns
Target id: _atom_sites_cartn_transform.mat_31
Target id: _refln.d_spacing
Target id: _refln.intensity_calc
Target id: _cell.reciprocal_angle_alpha
Found explicit loop category alias: c for cell
Target id: _refln.b_meas
Target id: _cell.vector_b
Target id: geom_contact
WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods)
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr'])
rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for __pi2 in __loop_range2:
if ciffile["_model_site.symop"][__pi2]!='1_555':
continue
radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2])
radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2])
label = ciffile["_model_site.label"][__pi2]
__pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_space_group_symop.id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range3 = range(len(ciffile[__pycitems[0]]))
for ns in __loop_range3:
axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns])
for i in range(drel_runtime.drel_dot(-1,2),2+1,1):
for j in range(drel_runtime.drel_dot(-1,2),2+1,1):
for k in range(drel_runtime.drel_dot(-1,2),2+1,1):
tran = list( StarList([i,j,k]))
bxyz = drel_runtime.drel_add(axyz,tran)
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz)
d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1]))
if d<radb or d>radc:
continue
__dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]})
__dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]})
__dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]})
__dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]})
__dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]})
Target id: _atom_type_scat.cromer_mann_coeffs
Found explicit loop category alias: t for atom_type_scat
Target id: _atom_sites_fract_transform.vector
Found explicit loop category alias: t for atom_sites_fract_transform
Target id: _exptl_crystal.colour
Target id: geom_bond
WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods)
dmin = ciffile['_geom.bond_distance_min']
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for i in __loop_range1:
rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for j in __loop_range2:
if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]:
continue
d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j]))
if d<dmin or d>(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])):
continue
__dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]})
__dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]})
__dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]})
__dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]})
__dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]})
Target id: _atom_type.key
Target id: model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Found category used as item tag: subscribing
Set sub_subject to atom_type
WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods)
atomlist = list()
__pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_1', '_atom_site.restraints', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_23_su', '_atom_site.B_iso_or_equiv', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.label_component_2', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site.label_component_4', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_y', '_atom_site.Cartn_z_su', '_atom_site.type_symbol', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.label', '_atom_site.label_component_5', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.fract_xyz', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11_su', '_atom_site.description', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.occupancy_su', '_atom_site.disorder_assembly', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11', '_atom_site.constraints', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_22_su', '_atom_site.site_symmetry_order', '_atom_site.attached_hydrogens', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.occupancy', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_atom_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
axyz = ciffile["_atom_site.fract_xyz"][__pi1]
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz)
radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond')
radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact')
ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"])
atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0]))
molelist = list()
dmin = ciffile['_geom.bond_distance_min']
m = 0
n = 0
for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist):
if m1!=0:
continue
m = drel_runtime.aug_add(m,1)
n = drel_runtime.aug_add(n,1)
molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m]))
atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m]))
while True:
connect = "no"
for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist):
if m2!=m:
continue
for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist):
dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_space_group_symop.id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for ns in __loop_range2:
axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns])
bxyz,tran = Closest( axyz,a2,ciffile)
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz)
d = numpy.linalg.norm( numpy.subtract(cxyz,c2))
if d>dmin and d<dmax:
ls = list( [ls3[0],Symop( drel_runtime.drel_add(ns,1),tran,ciffile)])
if ls not in drel_runtime.drel_strip( molelist,0):
n = drel_runtime.aug_add(n,1)
molelist = drel_runtime.aug_append(molelist,StarList([ls,bxyz,cxyz,rb3,rc3,n,m]))
atomlist = drel_runtime.aug_remove(atomlist,StarList([ls3,a3,c3,rb3,rc3,m]))
connect = "yes"
if connect=="no":
break
for ls,ax,cx,rb,rc,n,m in copy(molelist):
__dreltarget.update({'_model_site.label':__dreltarget.get('_model_site.label',[])+[ls[0]]})
__dreltarget.update({'_model_site.symop':__dreltarget.get('_model_site.symop',[])+[ls[1]]})
__dreltarget.update({'_model_site.fract_xyz':__dreltarget.get('_model_site.fract_xyz',[])+[ax]})
__dreltarget.update({'_model_site.Cartn_xyz':__dreltarget.get('_model_site.Cartn_xyz',[])+[cx]})
__dreltarget.update({'_model_site.radius_bond':__dreltarget.get('_model_site.radius_bond',[])+[rb]})
__dreltarget.update({'_model_site.radius_contact':__dreltarget.get('_model_site.radius_contact',[])+[rc]})
__dreltarget.update({'_model_site.index':__dreltarget.get('_model_site.index',[])+[n]})
__dreltarget.update({'_model_site.mole_index':__dreltarget.get('_model_site.mole_index',[])+[m]})
Target id: _atom_type.number_in_cell
Found explicit loop category alias: t for atom_type
Target id: _cell.reciprocal_length_a
Target id: _atom_type_scat.hi_ang_fox_coeffs
Found explicit loop category alias: t for atom_type_scat
Target id: _cell.reciprocal_angle_gamma
Found explicit loop category alias: c for cell
Target id: _atom_sites_cartn_transform.mat_12
Target id: _atom_sites_cartn_transform.matrix
Target id: _atom_sites_cartn_transform.mat_11
Target id: _refine_ls.r_factor_all
Target id: _atom_site_aniso.matrix_b
Found explicit loop category alias: a for atom_site_aniso
Target id: _space_group.crystal_system
Target id: _atom_type_scat.dispersion_real
Found explicit loop category alias: q for atom_type_scat
Target id: _geom_hbond.distance_dh
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _model_site.adp_matrix_beta
Found explicit loop category alias: m for model_site
Set sub_subject to atom_site
Set sub_subject to space_group_symop
Target id: _refine_ls.f_calc_precision
Target id: _model_site.type_symbol
Target id: _cell.reciprocal_vector_b
Found explicit loop category alias: c for cell
Target id: _refln.f_calc
Target id: _cell.reciprocal_vector_a
Found explicit loop category alias: c for cell
Target id: _atom_site_aniso.type_symbol
Target id: _diffrn_reflns.limit_min
Found explicit loop category alias: t for diffrn_reflns
Target id: _geom_angle.value
Found explicit loop category alias: a for geom_angle
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _model_site.cartn_xyz
Found explicit loop category alias: m for model_site
Target id: _atom_sites_cartn_transform.mat_21
Target id: _space_group_symop.t
Target id: _reflns.limit_min
Found explicit loop category alias: t for reflns
Target id: _cell.reciprocal_angle_beta
Found explicit loop category alias: c for cell
Target id: _refln.f_meas_su
Target id: _model_site.adp_eigen_system
Target id: _model_site.radius_bond
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Target id: _atom_site.fract_xyz
Found explicit loop category alias: a for atom_site
Target id: _refln.f_squared_calc
Target id: _cell_measurement_refln.hkl
Found explicit loop category alias: c for cell_measurement_refln
Target id: _atom_sites_cartn_transform.mat_13
Target id: _refine_diff.density_rms
Target id: _refln.f_meas
Target id: _atom_sites_cartn_transform.mat_32
Target id: _exptl_crystal_face.hkl
Found explicit loop category alias: f for exptl_crystal_face
Target id: _cell.reciprocal_metric_tensor
Found explicit loop category alias: c for cell
Target id: _atom_site_aniso.matrix_u
Found explicit loop category alias: a for atom_site_aniso
Target id: _space_group.multiplicity
Target id: _cell.atomic_mass
Target id: _refln.f_complex
Found explicit loop category alias: r for refln
Found category used as item tag: subscribing
Set sub_subject to atom_type_scat
Target id: _cell.reciprocal_orthogonal_matrix
Target id: _refln.a_meas
Target id: _refln.a_calc
Target id: _space_group_symop.id
Target id: _reflns_shell.d_res_limits
Found explicit loop category alias: s for reflns_shell
Target id: _atom_sites_cartn_transform.mat_22
Target id: _atom_type_scat.dispersion_imag
Found explicit loop category alias: q for atom_type_scat
Target id: _model_site.radius_contact
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Target id: _cell.reciprocal_length_c
Target id: _exptl_crystal.density_diffrn
Target id: _atom_site.cartn_xyz
Found explicit loop category alias: a for atom_site
Target id: _geom_contact.distance
Found explicit loop category alias: c for geom_contact
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refine_diff.density_min
Target id: _refln.form_factor_table
Found explicit loop category alias: r for refln
Target id: _refln.f_squared_meas
Target id: _atom_sites_cartn_transform.mat_33
Target id: _cell.convert_uij_to_betaij
Found explicit loop category alias: c for cell
Target id: _diffrn_refln.hkl
Found explicit loop category alias: a for diffrn_refln
Target id: geom_angle
WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods)
dmin = ciffile['_geom.bond_distance_min']
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for i in __loop_range1:
rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for j in __loop_range2:
if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]:
continue
v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i])
d1 = numpy.linalg.norm( v1)
if d1<dmin or d1>(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])):
continue
rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range3 = range(len(ciffile[__pycitems[0]]))
__loop_range3 = [a for a in __loop_range3 if a > j]
for k in __loop_range3:
if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]:
continue
v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i])
d2 = numpy.linalg.norm( v2)
if d2<dmin or d2>(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])):
continue
angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2)))))
__dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]})
__dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]})
__dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]})
__dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]})
__dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]})
__dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]})
__dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]})
__dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]})
Target id: _refln.sin_theta_over_lambda
Found explicit loop category alias: r for refln
Target id: _atom_type_scat.dispersion
Found explicit loop category alias: s for atom_type_scat
Target id: _cell.metric_tensor
Found explicit loop category alias: c for cell
Target id: _atom_sites_cartn_transform.vector
Target id: _model_site.fract_xyz
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refln.f_squared_meas_su
Target id: _reflns.limit_max
Found explicit loop category alias: t for reflns
Target id: _geom_bond.distance
Found explicit loop category alias: b for geom_bond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _atom_site.site_symmetry_multiplicity
Found explicit loop category alias: a for atom_site
Target id: _refine_diff.density_max
Target id: _exptl_crystal.f_000
Target id: _space_group_symop.rt
Target id: _refln.phase_calc
Target id: _diffrn_standard_refln.hkl
Found explicit loop category alias: d for diffrn_standard_refln
Target id: _atom_site.tensor_beta
Found explicit loop category alias: a for atom_site
Target id: _cell.volume
Found explicit loop category alias: c for cell
Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"]
Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }']
Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"]
Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }']
Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"]
Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }']
Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"]
WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods)
def AtomType (s,ciffile):
m = len( s)
n = 1
if m>1 and s[1] not in '0123456789':
n = 2
if m>2 and s[2] in '+-':
n = 3
if m>3 and s[3] in '+-':
n = 4
AtomType = s[0:n]
return AtomType
WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods)
def Closest (v,w,ciffile):
d = numpy.subtract(v,w)
t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d))
Closest = list( [drel_runtime.drel_add(v,t),t])
return Closest
WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods)
def Symop (n,t,ciffile):
d = drel_runtime.drel_add(t,5)
Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2]))
return Symop
Set sub_subject to space_group_symop
WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods)
def SymEquiv (c,x,ciffile):
s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop')
SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile))
return SymEquiv
WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods)
def SymKey (s,ciffile):
if s=='.':
n = 1
else:
n = int( s[0])
SymKey = n
return SymKey
WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods)
def SeitzFromJones (j,ciffile):
joneschrs = "123456xyz/,+- "
s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64')
axis = 0
sign = 1
inum = 0
for i in range(0,numpy.subtract(len( j),1)+1,1):
c = j[i]
if c not in joneschrs:
print( 'illegal char in symmetry xyz')
if c==' ':
continue
if c==',':
axis = drel_runtime.aug_add(axis,1)
inum = 0
sign = 1
elif c=='+':
sign = drel_runtime.drel_dot(+1,1)
elif c=='-':
sign = drel_runtime.drel_dot(-1,1)
elif c=='x':
s[axis,0] = sign
elif c=='y':
s[axis,1] = sign
elif c=='z':
s[axis,2] = sign
else:
if inum==0:
m = int( c)
if inum==1 and c!='/':
print( 'illegal num in symmetry xyz')
if inum==2:
n = int( c)
if n==5:
print( 'illegal translation in symmetry xyz')
s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1]
sign = 1
inum = drel_runtime.aug_add(inum,1)
SeitzFromJones = s
return SeitzFromJones
WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods)
def SymLat (s,ciffile):
if s[0]==' ':
v = StarList([5,5,5])
else:
v = StarList([int( s[2]),int( s[3]),int( s[4])])
SymLat = numpy.subtract(v,5)
return SymLat
_atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H']
_atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0']
_atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008']
_atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24']
Keyed packet: ['O', '0', '15.999', '12']
_atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value False value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
Keyed packet: ['O', '.047', '.032', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
All recursive calls will set allow_defaults to False
Recursion watch: call stack: ['_atom_type.radius_bond']
Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])]
_atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H']
Indexed on _atom_type.symbol to get [0.74, 0.77, 0.37] for ['o', 'c', 'h']
Adding _atom_type.radius_bond, found pre-existing names: ['_atom_type.symbol', '_atom_type.number_in_cell', '_atom_type.oxidation_number', '_atom_type.atomic_mass']
_atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H']
_atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37]
Turning [0.74, 0.77, 0.37] into string
Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal']}
_atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H']
ok
testPopulateFromFilter (TestPyCIFRW.DicStructureTestCase)
Test population of a category that has been filtered ... _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0']
_atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008']
_atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24']
_atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37]
Turning [0.74, 0.77, 0.37] into string
Compound keyed packet: ['O', '0', '15.999', '12', 0.74]
CIF_CORE3.0.06 is a DDLm dictionary
Import mode All applied to following frames
['_reflns.limit_k_min', '_geom_torsion.atom_site_label_3', '_geom_angle.atom_site_label_3', '_cell_measurement_refln.index_l', '_atom_type.radius_bond', '_atom_site.label_component_2', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_31', '_diffrn_orient_refln.index_h', '_diffrn_reflns_transf_matrix.33', '_atom_site.label_component_6', '_atom_type_scat.cromer_mann_a4', '_geom_angle.site_symmetry_2', '_geom_bond.site_symmetry_2', '_atom_site_aniso.u_23', '_diffrn_reflns.limit_h_min', '_atom_sites_fract_transform.mat_21', '_geom_hbond.site_symmetry_d', '_atom_site.fract_x', '_atom_sites_cartn_transform.mat_23', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns_transf_matrix.12', '_atom_site.label', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_c', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.u_23_su', '_cell.angle_beta_su', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_33', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_orient_refln.angle_psi', '_atom_type.atomic_number', '_atom_site_aniso.b_13', '_atom_sites_cartn_transform.mat_31', '_display_colour.hue', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.32', '_diffrn_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_type.electron_count', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_1', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_12', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_refln.index_k', '_geom_torsion.site_symmetry_4', '_cell.angle_alpha_su', '_diffrn_refln.angle_theta', '_space_group.name_schoenflies', '_exptl_crystal_appearance.hue', '_atom_type_scat.dispersion_real_cu', '_display_colour.red', '_atom_site_aniso.u_12', '_atom_sites_fract_transform.mat_33', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_y', '_diffrn_orient_refln.angle_kappa', '_atom_site.cartn_z', '_diffrn_refln.counts_peak', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_12', '_exptl_crystal_face.index_k', '_atom_site.label_component_5', '_geom_hbond.site_symmetry_h', '_atom_sites_cartn_transform.mat_11', '_cell.angle_gamma', '_geom_torsion.site_symmetry_2', '_cell.angle_gamma_su', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.11', '_cell.length_a_su', '_diffrn_refln.angle_chi', '_geom_contact.atom_site_label_2', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_x', '_diffrn_refln.angle_psi', '_diffrn_refln.angle_phi', '_exptl_crystal_face.diffr_phi', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_33_su', '_reflns.limit_l_min', '_diffrn_reflns.limit_k_min', '_geom_angle.site_symmetry_1', '_diffrn_refln.index_k', '_reflns.limit_h_min', '_diffrn_orient_refln.index_l', '_reflns.limit_h_max', '_cell.length_c', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_0', '_geom_contact.atom_site_label_1', '_cell_measurement_refln.index_k', '_atom_site_aniso.b_23', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a3', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_22', '_cell.length_a', '_atom_site_aniso.u_22_su', '_display_colour.green', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.mat_11', '_diffrn_reflns_transf_matrix.31', '_atom_site.fract_y_su', '_atom_site_aniso.u_13_su', '_atom_site.label_component_4', '_cell.angle_alpha', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_22_su', '_atom_type.display_colour', '_atom_site_aniso.b_33_su', '_atom_site.cartn_y_su', '_diffrn_refln.counts_total', '_atom_sites_cartn_transform.vec_3', '_atom_sites_fract_transform.mat_32', '_refln.index_l', '_diffrn_orient_refln.angle_chi', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.21', '_geom_hbond.atom_site_label_a', '_diffrn_source.target', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.mat_32', '_cell_measurement_refln.index_h', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_bg_2', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_model_site.display_colour', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c1', '_atom_site.cartn_x_su', '_atom_site.fract_z', '_exptl_crystal_face.diffr_chi', '_diffrn_orient_matrix.ub_33', '_diffrn_orient_matrix.ub_21', '_geom_torsion.atom_site_label_2', '_diffrn_orient_matrix.ub_13', '_model_site.symop', '_atom_site_aniso.b_22', '_cell.length_b', '_space_group.name_h-m_ref', '_geom_angle.site_symmetry_3', '_diffrn_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.index_h', '_diffrn_orient_matrix.ub_12', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site_aniso.b_11_su', '_cell.length_c_su', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_11', '_geom_torsion.site_symmetry_1', '_atom_sites_fract_transform.vec_1', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_h_max', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.diffr_kappa', '_exptl_crystal_face.index_l', '_atom_sites_cartn_transform.mat_33', '_atom_site.cartn_z_su', '_atom_site_aniso.u_22', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_x_su', '_atom_type_scat.cromer_mann_b1', '_geom_bond.site_symmetry_1', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.b_23_su', '_geom_torsion.atom_site_label_4', '_diffrn_standard_refln.index_k', '_atom_type_scat.hi_ang_fox_c3', '_atom_type_scat.dispersion_imag_mo', '_cell.length_b_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_reflns_transf_matrix.22', '_geom_hbond.atom_site_label_h', '_reflns.limit_k_max', '_refln.index_h', '_exptl_crystal_face.diffr_psi', '_reflns.limit_l_max', '_atom_site_aniso.u_12_su', '_atom_site_aniso.b_12', '_refln.index_k', '_geom_angle.atom_site_label_1', '_atom_type.atomic_mass', '_diffrn_refln.index_l', '_atom_site_aniso.b_12_su', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.hi_ang_fox_c0']
TEMPL_ATTR1.4.08 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_attr.cif to cached dictionaries
COM_VAL1.4.05 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_enum.cif to cached dictionaries
Loopable cats:['geom_torsion', 'diffrn_standard_refln', 'audit_author', 'diffrn_radiation_wavelength', 'atom_type', 'journal_index', 'space_group_symop', 'publ_contact_author', 'diffrn_reflns_class', 'citation_author', 'valence_param', 'geom_contact', 'citation', 'geom_bond', 'diffrn_orient_refln', 'model_site', 'publ_author', 'space_group_wyckoff', 'diffrn_attenuator', 'publ_body', 'valence_ref', 'space_group_generator', 'chemical_conn_bond', 'reflns_class', 'atom_site_aniso', 'atom_type_scat', 'geom_hbond', 'audit_link', 'display_colour', 'refine_ls_class', 'atom_site', 'diffrn_refln', 'citation_editor', 'exptl_crystal_face', 'reflns_scale', 'audit_contact_author', 'chemical_conn_atom', 'diffrn_scale_group', 'geom_angle', 'refln', 'publ_manuscript_incl_extra', 'cell_measurement_refln', 'reflns_shell']
Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']}
Expansion cat/obj values: {('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su']}
Keys for categories{'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_author': [['_audit_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'space_group_symop': [['_space_group_symop.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'valence_param': [['_valence_param.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation': [['_citation.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'publ_author': [['_publ_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_body': [['_publ_body.label']], 'valence_ref': [['_valence_ref.id']], 'space_group_generator': [['_space_group_generator.key']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_link': [['_audit_link.block_code']], 'display_colour': [['_display_colour.hue']], 'refine_ls_class': [['_refine_ls_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'audit_contact_author': [['_audit_contact_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']]}
Doing full dictionary initialisation
Target id: geom_torsion
Syntax error at position 1410, line 123001 token =, value =
Surrounding text: .atom_site_label_1 = m1.label
.atom_site_label_2 *= m2.label
.atom_site_label_3 = m3.label
Syntax error in method for geom_torsion; leaving as is
("<class 'SyntaxError'>", 'SyntaxError()')
File "/<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel
meth_ast = parser.parse(drel_expr+"\n",lexer=lexer)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse
return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack
tok = call_errorfunc(self.errorfunc, errtoken, self)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc
r = errorfunc(token)
File "/<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error
raise SyntaxError
None
Target id: _cell.orthogonal_matrix
Found explicit loop category alias: c for cell
Target id: _cell.reciprocal_length_b
Target id: _display_colour.rgb
Found explicit loop category alias: c for display_colour
Target id: _cell.vector_a
Target id: _geom_hbond.distance_ha
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _cell.reciprocal_vector_c
Found explicit loop category alias: c for cell
Target id: _space_group_symop.r
Target id: _refln.b_calc
Target id: _geom_hbond.angle_dha
Found explicit loop category alias: a for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _atom_sites_fract_transform.matrix
Found explicit loop category alias: a for atom_sites_fract_transform
Target id: _atom_site.type_symbol
Target id: atom_type
WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods)
typelist = list()
__pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_1', '_atom_site.restraints', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_23_su', '_atom_site.B_iso_or_equiv', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.label_component_2', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site.label_component_4', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_y', '_atom_site.Cartn_z_su', '_atom_site.type_symbol', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.label', '_atom_site.label_component_5', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.fract_xyz', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11_su', '_atom_site.description', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.occupancy_su', '_atom_site.disorder_assembly', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11', '_atom_site.constraints', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_22_su', '_atom_site.site_symmetry_order', '_atom_site.attached_hydrogens', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.occupancy', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_atom_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile)
if type not in typelist:
typelist = drel_runtime.aug_append(typelist,type)
for type in copy(typelist):
__dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]})
__dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']})
Target id: _space_group_symop.seitz_matrix
Target id: _atom_sites_cartn_transform.mat_23
Target id: _atom_type.radius_contact
Target id: _diffrn_orient_matrix.ubij
Found explicit loop category alias: o for diffrn_orient_matrix
Target id: _diffrn_orient_refln.hkl
Found explicit loop category alias: a for diffrn_orient_refln
Target id: _cell.vector_c
Target id: _cell.convert_uiso_to_uij
Found explicit loop category alias: c for cell
Target id: _geom_hbond.distance_da
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refln.hkl
Found explicit loop category alias: r for refln
Target id: _diffrn_reflns_transf_matrix.tij
Found explicit loop category alias: t for diffrn_reflns_transf_matrix
Target id: _diffrn_reflns.limit_max
Found explicit loop category alias: t for diffrn_reflns
Target id: _atom_sites_cartn_transform.mat_31
Target id: _refln.d_spacing
Target id: _refln.intensity_calc
Target id: _cell.reciprocal_angle_alpha
Found explicit loop category alias: c for cell
Target id: _refln.b_meas
Target id: _cell.vector_b
Target id: geom_contact
WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods)
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr'])
rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for __pi2 in __loop_range2:
if ciffile["_model_site.symop"][__pi2]!='1_555':
continue
radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2])
radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2])
label = ciffile["_model_site.label"][__pi2]
__pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_space_group_symop.id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range3 = range(len(ciffile[__pycitems[0]]))
for ns in __loop_range3:
axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns])
for i in range(drel_runtime.drel_dot(-1,2),2+1,1):
for j in range(drel_runtime.drel_dot(-1,2),2+1,1):
for k in range(drel_runtime.drel_dot(-1,2),2+1,1):
tran = list( StarList([i,j,k]))
bxyz = drel_runtime.drel_add(axyz,tran)
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz)
d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1]))
if d<radb or d>radc:
continue
__dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]})
__dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]})
__dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]})
__dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]})
__dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]})
Target id: _atom_type_scat.cromer_mann_coeffs
Found explicit loop category alias: t for atom_type_scat
Target id: _atom_sites_fract_transform.vector
Found explicit loop category alias: t for atom_sites_fract_transform
Target id: _exptl_crystal.colour
Target id: geom_bond
WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods)
dmin = ciffile['_geom.bond_distance_min']
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for i in __loop_range1:
rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for j in __loop_range2:
if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]:
continue
d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j]))
if d<dmin or d>(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])):
continue
__dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]})
__dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]})
__dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]})
__dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]})
__dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]})
Target id: _atom_type.key
Target id: model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Found category used as item tag: subscribing
Set sub_subject to atom_type
WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods)
atomlist = list()
__pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_1', '_atom_site.restraints', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_23_su', '_atom_site.B_iso_or_equiv', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.label_component_2', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site.label_component_4', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_y', '_atom_site.Cartn_z_su', '_atom_site.type_symbol', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.label', '_atom_site.label_component_5', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.fract_xyz', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11_su', '_atom_site.description', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.occupancy_su', '_atom_site.disorder_assembly', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11', '_atom_site.constraints', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_22_su', '_atom_site.site_symmetry_order', '_atom_site.attached_hydrogens', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.occupancy', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_atom_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
axyz = ciffile["_atom_site.fract_xyz"][__pi1]
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz)
radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond')
radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact')
ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"])
atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0]))
molelist = list()
dmin = ciffile['_geom.bond_distance_min']
m = 0
n = 0
for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist):
if m1!=0:
continue
m = drel_runtime.aug_add(m,1)
n = drel_runtime.aug_add(n,1)
molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m]))
atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m]))
while True:
connect = "no"
for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist):
if m2!=m:
continue
for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist):
dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_space_group_symop.id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for ns in __loop_range2:
axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns])
bxyz,tran = Closest( axyz,a2,ciffile)
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz)
d = numpy.linalg.norm( numpy.subtract(cxyz,c2))
if d>dmin and d<dmax:
ls = list( [ls3[0],Symop( drel_runtime.drel_add(ns,1),tran,ciffile)])
if ls not in drel_runtime.drel_strip( molelist,0):
n = drel_runtime.aug_add(n,1)
molelist = drel_runtime.aug_append(molelist,StarList([ls,bxyz,cxyz,rb3,rc3,n,m]))
atomlist = drel_runtime.aug_remove(atomlist,StarList([ls3,a3,c3,rb3,rc3,m]))
connect = "yes"
if connect=="no":
break
for ls,ax,cx,rb,rc,n,m in copy(molelist):
__dreltarget.update({'_model_site.label':__dreltarget.get('_model_site.label',[])+[ls[0]]})
__dreltarget.update({'_model_site.symop':__dreltarget.get('_model_site.symop',[])+[ls[1]]})
__dreltarget.update({'_model_site.fract_xyz':__dreltarget.get('_model_site.fract_xyz',[])+[ax]})
__dreltarget.update({'_model_site.Cartn_xyz':__dreltarget.get('_model_site.Cartn_xyz',[])+[cx]})
__dreltarget.update({'_model_site.radius_bond':__dreltarget.get('_model_site.radius_bond',[])+[rb]})
__dreltarget.update({'_model_site.radius_contact':__dreltarget.get('_model_site.radius_contact',[])+[rc]})
__dreltarget.update({'_model_site.index':__dreltarget.get('_model_site.index',[])+[n]})
__dreltarget.update({'_model_site.mole_index':__dreltarget.get('_model_site.mole_index',[])+[m]})
Target id: _atom_type.number_in_cell
Found explicit loop category alias: t for atom_type
Target id: _cell.reciprocal_length_a
Target id: _atom_type_scat.hi_ang_fox_coeffs
Found explicit loop category alias: t for atom_type_scat
Target id: _cell.reciprocal_angle_gamma
Found explicit loop category alias: c for cell
Target id: _atom_sites_cartn_transform.mat_12
Target id: _atom_sites_cartn_transform.matrix
Target id: _atom_sites_cartn_transform.mat_11
Target id: _refine_ls.r_factor_all
Target id: _atom_site_aniso.matrix_b
Found explicit loop category alias: a for atom_site_aniso
Target id: _space_group.crystal_system
Target id: _atom_type_scat.dispersion_real
Found explicit loop category alias: q for atom_type_scat
Target id: _geom_hbond.distance_dh
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _model_site.adp_matrix_beta
Found explicit loop category alias: m for model_site
Set sub_subject to atom_site
Set sub_subject to space_group_symop
Target id: _refine_ls.f_calc_precision
Target id: _model_site.type_symbol
Target id: _cell.reciprocal_vector_b
Found explicit loop category alias: c for cell
Target id: _refln.f_calc
Target id: _cell.reciprocal_vector_a
Found explicit loop category alias: c for cell
Target id: _atom_site_aniso.type_symbol
Target id: _diffrn_reflns.limit_min
Found explicit loop category alias: t for diffrn_reflns
Target id: _geom_angle.value
Found explicit loop category alias: a for geom_angle
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _model_site.cartn_xyz
Found explicit loop category alias: m for model_site
Target id: _atom_sites_cartn_transform.mat_21
Target id: _space_group_symop.t
Target id: _reflns.limit_min
Found explicit loop category alias: t for reflns
Target id: _cell.reciprocal_angle_beta
Found explicit loop category alias: c for cell
Target id: _refln.f_meas_su
Target id: _model_site.adp_eigen_system
Target id: _model_site.radius_bond
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Target id: _atom_site.fract_xyz
Found explicit loop category alias: a for atom_site
Target id: _refln.f_squared_calc
Target id: _cell_measurement_refln.hkl
Found explicit loop category alias: c for cell_measurement_refln
Target id: _atom_sites_cartn_transform.mat_13
Target id: _refine_diff.density_rms
Target id: _refln.f_meas
Target id: _atom_sites_cartn_transform.mat_32
Target id: _exptl_crystal_face.hkl
Found explicit loop category alias: f for exptl_crystal_face
Target id: _cell.reciprocal_metric_tensor
Found explicit loop category alias: c for cell
Target id: _atom_site_aniso.matrix_u
Found explicit loop category alias: a for atom_site_aniso
Target id: _space_group.multiplicity
Target id: _cell.atomic_mass
Target id: _refln.f_complex
Found explicit loop category alias: r for refln
Found category used as item tag: subscribing
Set sub_subject to atom_type_scat
Target id: _cell.reciprocal_orthogonal_matrix
Target id: _refln.a_meas
Target id: _refln.a_calc
Target id: _space_group_symop.id
Target id: _reflns_shell.d_res_limits
Found explicit loop category alias: s for reflns_shell
Target id: _atom_sites_cartn_transform.mat_22
Target id: _atom_type_scat.dispersion_imag
Found explicit loop category alias: q for atom_type_scat
Target id: _model_site.radius_contact
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Target id: _cell.reciprocal_length_c
Target id: _exptl_crystal.density_diffrn
Target id: _atom_site.cartn_xyz
Found explicit loop category alias: a for atom_site
Target id: _geom_contact.distance
Found explicit loop category alias: c for geom_contact
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refine_diff.density_min
Target id: _refln.form_factor_table
Found explicit loop category alias: r for refln
Target id: _refln.f_squared_meas
Target id: _atom_sites_cartn_transform.mat_33
Target id: _cell.convert_uij_to_betaij
Found explicit loop category alias: c for cell
Target id: _diffrn_refln.hkl
Found explicit loop category alias: a for diffrn_refln
Target id: geom_angle
WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods)
dmin = ciffile['_geom.bond_distance_min']
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for i in __loop_range1:
rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for j in __loop_range2:
if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]:
continue
v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i])
d1 = numpy.linalg.norm( v1)
if d1<dmin or d1>(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])):
continue
rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range3 = range(len(ciffile[__pycitems[0]]))
__loop_range3 = [a for a in __loop_range3 if a > j]
for k in __loop_range3:
if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]:
continue
v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i])
d2 = numpy.linalg.norm( v2)
if d2<dmin or d2>(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])):
continue
angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2)))))
__dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]})
__dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]})
__dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]})
__dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]})
__dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]})
__dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]})
__dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]})
__dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]})
Target id: _refln.sin_theta_over_lambda
Found explicit loop category alias: r for refln
Target id: _atom_type_scat.dispersion
Found explicit loop category alias: s for atom_type_scat
Target id: _cell.metric_tensor
Found explicit loop category alias: c for cell
Target id: _atom_sites_cartn_transform.vector
Target id: _model_site.fract_xyz
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refln.f_squared_meas_su
Target id: _reflns.limit_max
Found explicit loop category alias: t for reflns
Target id: _geom_bond.distance
Found explicit loop category alias: b for geom_bond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _atom_site.site_symmetry_multiplicity
Found explicit loop category alias: a for atom_site
Target id: _refine_diff.density_max
Target id: _exptl_crystal.f_000
Target id: _space_group_symop.rt
Target id: _refln.phase_calc
Target id: _diffrn_standard_refln.hkl
Found explicit loop category alias: d for diffrn_standard_refln
Target id: _atom_site.tensor_beta
Found explicit loop category alias: a for atom_site
Target id: _cell.volume
Found explicit loop category alias: c for cell
Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"]
Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }']
Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"]
Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }']
Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"]
Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }']
Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"]
WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods)
def AtomType (s,ciffile):
m = len( s)
n = 1
if m>1 and s[1] not in '0123456789':
n = 2
if m>2 and s[2] in '+-':
n = 3
if m>3 and s[3] in '+-':
n = 4
AtomType = s[0:n]
return AtomType
WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods)
def Closest (v,w,ciffile):
d = numpy.subtract(v,w)
t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d))
Closest = list( [drel_runtime.drel_add(v,t),t])
return Closest
WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods)
def Symop (n,t,ciffile):
d = drel_runtime.drel_add(t,5)
Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2]))
return Symop
Set sub_subject to space_group_symop
WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods)
def SymEquiv (c,x,ciffile):
s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop')
SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile))
return SymEquiv
WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods)
def SymKey (s,ciffile):
if s=='.':
n = 1
else:
n = int( s[0])
SymKey = n
return SymKey
WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods)
def SeitzFromJones (j,ciffile):
joneschrs = "123456xyz/,+- "
s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64')
axis = 0
sign = 1
inum = 0
for i in range(0,numpy.subtract(len( j),1)+1,1):
c = j[i]
if c not in joneschrs:
print( 'illegal char in symmetry xyz')
if c==' ':
continue
if c==',':
axis = drel_runtime.aug_add(axis,1)
inum = 0
sign = 1
elif c=='+':
sign = drel_runtime.drel_dot(+1,1)
elif c=='-':
sign = drel_runtime.drel_dot(-1,1)
elif c=='x':
s[axis,0] = sign
elif c=='y':
s[axis,1] = sign
elif c=='z':
s[axis,2] = sign
else:
if inum==0:
m = int( c)
if inum==1 and c!='/':
print( 'illegal num in symmetry xyz')
if inum==2:
n = int( c)
if n==5:
print( 'illegal translation in symmetry xyz')
s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1]
sign = 1
inum = drel_runtime.aug_add(inum,1)
SeitzFromJones = s
return SeitzFromJones
WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods)
def SymLat (s,ciffile):
if s[0]==' ':
v = StarList([5,5,5])
else:
v = StarList([int( s[2]),int( s[3]),int( s[4])])
SymLat = numpy.subtract(v,5)
return SymLat
demo_dic0.1.1 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:['scan_array_data', 'diffrn_measurement', 'diffrn_scan_simple', 'diffrn_scan_frame_axis', 'array_element_size', 'goniometer_axis', 'diffrn_radiation_wavelength', 'diffrn_detector_element', 'diffrn_scan', 'diffrn_scan_frame', 'diffrn_detector', 'diffrn_detector_monolithic', 'simple_array_axis', 'detector_axis', 'array_structure', 'diffrn_refln', 'diffrn_scan_frame_monitor', 'array_structure_list_axis', 'diffrn_measurement_axis', 'array_structure_list_section', 'diffrn_detector_monolithic_element', 'diffrn_data_frame', 'full_frame', 'diffrn_scan_simple_frames', 'diffrn_scan_axis', 'array_structure_list', 'axis', 'diffrn_detector_axis', 'diffrn_radiation', 'array_data', 'array_intensities', 'simple_data_axis']
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'simple_array_axis': [['_detector_axis.id']], 'detector_axis': [['_detector_axis.id']], 'array_structure': [['_array_structure.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'full_frame': [['_full_frame.id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'array_data': [['_array_data.binary_id']], 'array_intensities': [['_array_intensities.binary_id']], 'simple_data_axis': [['_simple_data_axis.id']]}
Doing full dictionary initialisation
Target id: scan_array_data
WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods)
__pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
__dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]})
Target id: _diffrn_detector_monolithic_element.key
Target id: _scan_array_data.array_data
Found explicit loop category alias: sad for scan_array_data
Set sub_subject to diffrn_scan
Set sub_subject to diffrn_scan_frame
Set sub_subject to full_frame
Set sub_subject to array_data
Target id: _array_structure_list.id
Target id: _axis.offset
Target id: _diffrn_scan_simple_frames.id
Found explicit loop category alias: dssf for diffrn_scan_simple_frames
Target id: _diffrn_data_frame.key
Found explicit loop category alias: ddf for diffrn_data_frame
Target id: _simple_array_axis.offset_convention2
Found explicit loop category alias: saa for simple_array_axis
Target id: _diffrn_scan_frame.key
Target id: diffrn_scan_frame
WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods)
__dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]})
__dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]})
__dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]})
Target id: _diffrn_data_frame.detector_element_key
Target id: _diffrn_scan.number_of_detectors
Target id: simple_array_axis
WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods)
seen_sets = list()
seen_axes = list()
coupled_sets = list()
__pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.axis_set_id'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_array_structure_list_axis.axis_set_id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes:
seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1])
if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets:
seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1])
else:
coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1])
coupled_axes = list()
__pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.axis_set_id'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_array_structure_list_axis.axis_set_id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for __pi2 in __loop_range2:
if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets:
coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2])
__pyallitems = {'_axis.vector[2]', '_axis.offset[2]', '_axis.equipment_component', '_axis.rotation', '_axis.system', '_axis.key', '_axis.rotation_axis', '_axis.type', '_axis.vector[3]', '_axis.offset[3]', '_axis.offset[1]', '_axis.vector', '_axis.offset_convention2', '_axis.depends_on', '_axis.offset', '_axis.vector[1]', '_axis.equipment', '_axis.vector_convention2', '_axis.id'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_axis.id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for __pi2 in __loop_range2:
if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes:
__dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]})
__dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]})
__dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]})
__dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]})
Target id: _diffrn_scan_axis.key
Target id: _axis.vector
Target id: _axis.offset_convention2
Target id: _axis.key
Target id: _axis.vector[3]
Target id: _diffrn_detector_element.key
Target id: _axis.vector_convention2
Target id: _simple_array_axis.vector_convention2
Found explicit loop category alias: saa for simple_array_axis
Target id: _axis.vector[1]
Target id: _full_frame.frame_id
Target id: _full_frame.id
Target id: diffrn_scan_simple_frames
WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods)
__pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_scan_array_data.scan_id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1):
__dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]})
__dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]})
__dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]})
__dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]})
__dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']})
__dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]})
__dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]})
Target id: _diffrn_scan_simple.axis_id
Found explicit loop category alias: dss for diffrn_scan_simple
Target id: _diffrn_scan.number_of_scanned_axes
Found explicit loop category alias: ds for diffrn_scan
Target id: _diffrn_detector.number_of_elements
Found explicit loop category alias: dd for diffrn_detector
Target id: _axis.vector[2]
Target id: _full_frame.scan_id
Target id: array_data
WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods)
__pyallitems = {'_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.frame_id'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_diffrn_scan_simple_frames.id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for __pi2 in __loop_range2:
__dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]})
__dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]})
__dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]})
Target id: _diffrn_scan.frame_id_start
Found explicit loop category alias: ds for diffrn_scan
Target id: _array_structure_list_axis.id
Target id: simple_data_axis
Set sub_subject to diffrn_scan
Set sub_subject to full_frame
Set sub_subject to diffrn_scan_simple
WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods)
__pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_scan_array_data.scan_id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
scan_id = ciffile["_scan_array_data.scan_id"][__pi1]
one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start')
frame_key = StarList([scan_id,one_frame_id])
one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id')
maxprec = 0
__pyallitems = {'_array_structure_list.index', '_array_structure_list.array_id', '_array_structure_list.array_section_id', '_array_structure_list.id', '_array_structure_list.axis_set_id', '_array_structure_list.dimension', '_array_structure_list.direction', '_array_structure_list.precedence'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_array_structure_list.array_id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for __pi2 in __loop_range2:
if ciffile["_array_structure_list.array_id"][__pi2]==one_array:
setid = ciffile["_array_structure_list.axis_set_id"][__pi2]
precedence = ciffile["_array_structure_list.precedence"][__pi2]
maxprec = max( StarList([maxprec,precedence]))
__pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.axis_set_id'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_array_structure_list_axis.axis_set_id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range3 = range(len(ciffile[__pycitems[0]]))
for __pi3 in __loop_range3:
if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid:
__dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]})
__dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]})
__dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]})
__dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]})
__dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]})
__dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]})
All recursive calls will set allow_defaults to False
Recursion watch: call stack: ['_diffrn_detector.id']
Aliases for _diffrn_detector.id: []
**Now populating category diffrn_detector from pulled-back category ['diffrn_detector_monolithic']
Source dataname set: {'id'}
Target dataname set: {'make', 'layer_thickness', 'gain_setting', 'diffrn_id', 'number_of_elements', 'number_of_axes', 'id', 'description'}
Projecting through following datanames from diffrn_detector_monolithic to diffrn_detectorset()
_diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457']
_diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457']
Now storing {'_diffrn_detector.id': ['ADSCQ210-SN457'], '_diffrn_detector.number_of_elements': [1]}
Adding _diffrn_detector.id, found pre-existing names: []
_diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457']
_diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457']
_diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457']
ok
testPopulateFromMultiFilters (TestPyCIFRW.DicStructureTestCase)
Test population of a category that is filtered into multiple ... Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_detector.id']}
Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.id']
_diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457']
_diffrn_detector.number_of_elements: is_value True provide_value False value [1]
Turning [1] into string
Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_detector.id', '_diffrn_detector.number_of_elements']}
Fixing item order for []
**Tried pullbacks, obtained for diffrn_detector {'_diffrn_detector.id': ['ADSCQ210-SN457'], '_diffrn_detector.number_of_elements': [1]}
Set _diffrn_detector.id to derived value ['ADSCQ210-SN457']
_diffrn_detector.number_of_elements: is_value True provide_value False value [1]
Turning [1] into string
q,r = ['ADSCQ210-SN457'] , [1]
CIF_CORE3.0.06 is a DDLm dictionary
Import mode All applied to following frames
['_reflns.limit_k_min', '_geom_torsion.atom_site_label_3', '_geom_angle.atom_site_label_3', '_cell_measurement_refln.index_l', '_atom_type.radius_bond', '_atom_site.label_component_2', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_31', '_diffrn_orient_refln.index_h', '_diffrn_reflns_transf_matrix.33', '_atom_site.label_component_6', '_atom_type_scat.cromer_mann_a4', '_geom_angle.site_symmetry_2', '_geom_bond.site_symmetry_2', '_atom_site_aniso.u_23', '_diffrn_reflns.limit_h_min', '_atom_sites_fract_transform.mat_21', '_geom_hbond.site_symmetry_d', '_atom_site.fract_x', '_atom_sites_cartn_transform.mat_23', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns_transf_matrix.12', '_atom_site.label', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_c', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.u_23_su', '_cell.angle_beta_su', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_33', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_orient_refln.angle_psi', '_atom_type.atomic_number', '_atom_site_aniso.b_13', '_atom_sites_cartn_transform.mat_31', '_display_colour.hue', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.32', '_diffrn_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_type.electron_count', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_1', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_12', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_refln.index_k', '_geom_torsion.site_symmetry_4', '_cell.angle_alpha_su', '_diffrn_refln.angle_theta', '_space_group.name_schoenflies', '_exptl_crystal_appearance.hue', '_atom_type_scat.dispersion_real_cu', '_display_colour.red', '_atom_site_aniso.u_12', '_atom_sites_fract_transform.mat_33', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_y', '_diffrn_orient_refln.angle_kappa', '_atom_site.cartn_z', '_diffrn_refln.counts_peak', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_12', '_exptl_crystal_face.index_k', '_atom_site.label_component_5', '_geom_hbond.site_symmetry_h', '_atom_sites_cartn_transform.mat_11', '_cell.angle_gamma', '_geom_torsion.site_symmetry_2', '_cell.angle_gamma_su', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.11', '_cell.length_a_su', '_diffrn_refln.angle_chi', '_geom_contact.atom_site_label_2', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_x', '_diffrn_refln.angle_psi', '_diffrn_refln.angle_phi', '_exptl_crystal_face.diffr_phi', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_33_su', '_reflns.limit_l_min', '_diffrn_reflns.limit_k_min', '_geom_angle.site_symmetry_1', '_diffrn_refln.index_k', '_reflns.limit_h_min', '_diffrn_orient_refln.index_l', '_reflns.limit_h_max', '_cell.length_c', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_0', '_geom_contact.atom_site_label_1', '_cell_measurement_refln.index_k', '_atom_site_aniso.b_23', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a3', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_22', '_cell.length_a', '_atom_site_aniso.u_22_su', '_display_colour.green', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.mat_11', '_diffrn_reflns_transf_matrix.31', '_atom_site.fract_y_su', '_atom_site_aniso.u_13_su', '_atom_site.label_component_4', '_cell.angle_alpha', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_22_su', '_atom_type.display_colour', '_atom_site_aniso.b_33_su', '_atom_site.cartn_y_su', '_diffrn_refln.counts_total', '_atom_sites_cartn_transform.vec_3', '_atom_sites_fract_transform.mat_32', '_refln.index_l', '_diffrn_orient_refln.angle_chi', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.21', '_geom_hbond.atom_site_label_a', '_diffrn_source.target', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.mat_32', '_cell_measurement_refln.index_h', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_bg_2', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_model_site.display_colour', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c1', '_atom_site.cartn_x_su', '_atom_site.fract_z', '_exptl_crystal_face.diffr_chi', '_diffrn_orient_matrix.ub_33', '_diffrn_orient_matrix.ub_21', '_geom_torsion.atom_site_label_2', '_diffrn_orient_matrix.ub_13', '_model_site.symop', '_atom_site_aniso.b_22', '_cell.length_b', '_space_group.name_h-m_ref', '_geom_angle.site_symmetry_3', '_diffrn_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.index_h', '_diffrn_orient_matrix.ub_12', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site_aniso.b_11_su', '_cell.length_c_su', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_11', '_geom_torsion.site_symmetry_1', '_atom_sites_fract_transform.vec_1', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_h_max', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.diffr_kappa', '_exptl_crystal_face.index_l', '_atom_sites_cartn_transform.mat_33', '_atom_site.cartn_z_su', '_atom_site_aniso.u_22', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_x_su', '_atom_type_scat.cromer_mann_b1', '_geom_bond.site_symmetry_1', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.b_23_su', '_geom_torsion.atom_site_label_4', '_diffrn_standard_refln.index_k', '_atom_type_scat.hi_ang_fox_c3', '_atom_type_scat.dispersion_imag_mo', '_cell.length_b_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_reflns_transf_matrix.22', '_geom_hbond.atom_site_label_h', '_reflns.limit_k_max', '_refln.index_h', '_exptl_crystal_face.diffr_psi', '_reflns.limit_l_max', '_atom_site_aniso.u_12_su', '_atom_site_aniso.b_12', '_refln.index_k', '_geom_angle.atom_site_label_1', '_atom_type.atomic_mass', '_diffrn_refln.index_l', '_atom_site_aniso.b_12_su', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.hi_ang_fox_c0']
TEMPL_ATTR1.4.08 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_attr.cif to cached dictionaries
COM_VAL1.4.05 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_enum.cif to cached dictionaries
Loopable cats:['geom_torsion', 'diffrn_standard_refln', 'audit_author', 'diffrn_radiation_wavelength', 'atom_type', 'journal_index', 'space_group_symop', 'publ_contact_author', 'diffrn_reflns_class', 'citation_author', 'valence_param', 'geom_contact', 'citation', 'geom_bond', 'diffrn_orient_refln', 'model_site', 'publ_author', 'space_group_wyckoff', 'diffrn_attenuator', 'publ_body', 'valence_ref', 'space_group_generator', 'chemical_conn_bond', 'reflns_class', 'atom_site_aniso', 'atom_type_scat', 'geom_hbond', 'audit_link', 'display_colour', 'refine_ls_class', 'atom_site', 'diffrn_refln', 'citation_editor', 'exptl_crystal_face', 'reflns_scale', 'audit_contact_author', 'chemical_conn_atom', 'diffrn_scale_group', 'geom_angle', 'refln', 'publ_manuscript_incl_extra', 'cell_measurement_refln', 'reflns_shell']
Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']}
Expansion cat/obj values: {('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su']}
Keys for categories{'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_author': [['_audit_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'space_group_symop': [['_space_group_symop.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'valence_param': [['_valence_param.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation': [['_citation.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'publ_author': [['_publ_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_body': [['_publ_body.label']], 'valence_ref': [['_valence_ref.id']], 'space_group_generator': [['_space_group_generator.key']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_link': [['_audit_link.block_code']], 'display_colour': [['_display_colour.hue']], 'refine_ls_class': [['_refine_ls_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'audit_contact_author': [['_audit_contact_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']]}
Doing full dictionary initialisation
Target id: geom_torsion
Syntax error at position 1410, line 129722 token =, value =
Surrounding text: .atom_site_label_1 = m1.label
.atom_site_label_2 *= m2.label
.atom_site_label_3 = m3.label
Syntax error in method for geom_torsion; leaving as is
("<class 'SyntaxError'>", 'SyntaxError()')
File "/<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel
meth_ast = parser.parse(drel_expr+"\n",lexer=lexer)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse
return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack
tok = call_errorfunc(self.errorfunc, errtoken, self)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc
r = errorfunc(token)
File "/<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error
raise SyntaxError
None
Target id: _cell.orthogonal_matrix
Found explicit loop category alias: c for cell
Target id: _cell.reciprocal_length_b
Target id: _display_colour.rgb
Found explicit loop category alias: c for display_colour
Target id: _cell.vector_a
Target id: _geom_hbond.distance_ha
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _cell.reciprocal_vector_c
Found explicit loop category alias: c for cell
Target id: _space_group_symop.r
Target id: _refln.b_calc
Target id: _geom_hbond.angle_dha
Found explicit loop category alias: a for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _atom_sites_fract_transform.matrix
Found explicit loop category alias: a for atom_sites_fract_transform
Target id: _atom_site.type_symbol
Target id: atom_type
WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods)
typelist = list()
__pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_1', '_atom_site.restraints', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_23_su', '_atom_site.B_iso_or_equiv', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.label_component_2', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site.label_component_4', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_y', '_atom_site.Cartn_z_su', '_atom_site.type_symbol', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.label', '_atom_site.label_component_5', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.fract_xyz', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11_su', '_atom_site.description', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.occupancy_su', '_atom_site.disorder_assembly', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11', '_atom_site.constraints', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_22_su', '_atom_site.site_symmetry_order', '_atom_site.attached_hydrogens', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.occupancy', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_atom_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile)
if type not in typelist:
typelist = drel_runtime.aug_append(typelist,type)
for type in copy(typelist):
__dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]})
__dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']})
Target id: _space_group_symop.seitz_matrix
Target id: _atom_sites_cartn_transform.mat_23
Target id: _atom_type.radius_contact
Target id: _diffrn_orient_matrix.ubij
Found explicit loop category alias: o for diffrn_orient_matrix
Target id: _diffrn_orient_refln.hkl
Found explicit loop category alias: a for diffrn_orient_refln
Target id: _cell.vector_c
Target id: _cell.convert_uiso_to_uij
Found explicit loop category alias: c for cell
Target id: _geom_hbond.distance_da
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refln.hkl
Found explicit loop category alias: r for refln
Target id: _diffrn_reflns_transf_matrix.tij
Found explicit loop category alias: t for diffrn_reflns_transf_matrix
Target id: _diffrn_reflns.limit_max
Found explicit loop category alias: t for diffrn_reflns
Target id: _atom_sites_cartn_transform.mat_31
Target id: _refln.d_spacing
Target id: _refln.intensity_calc
Target id: _cell.reciprocal_angle_alpha
Found explicit loop category alias: c for cell
Target id: _refln.b_meas
Target id: _cell.vector_b
Target id: geom_contact
WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods)
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr'])
rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for __pi2 in __loop_range2:
if ciffile["_model_site.symop"][__pi2]!='1_555':
continue
radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2])
radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2])
label = ciffile["_model_site.label"][__pi2]
__pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_space_group_symop.id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range3 = range(len(ciffile[__pycitems[0]]))
for ns in __loop_range3:
axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns])
for i in range(drel_runtime.drel_dot(-1,2),2+1,1):
for j in range(drel_runtime.drel_dot(-1,2),2+1,1):
for k in range(drel_runtime.drel_dot(-1,2),2+1,1):
tran = list( StarList([i,j,k]))
bxyz = drel_runtime.drel_add(axyz,tran)
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz)
d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1]))
if d<radb or d>radc:
continue
__dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]})
__dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]})
__dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]})
__dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]})
__dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]})
Target id: _atom_type_scat.cromer_mann_coeffs
Found explicit loop category alias: t for atom_type_scat
Target id: _atom_sites_fract_transform.vector
Found explicit loop category alias: t for atom_sites_fract_transform
Target id: _exptl_crystal.colour
Target id: geom_bond
WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods)
dmin = ciffile['_geom.bond_distance_min']
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for i in __loop_range1:
rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for j in __loop_range2:
if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]:
continue
d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j]))
if d<dmin or d>(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])):
continue
__dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]})
__dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]})
__dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]})
__dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]})
__dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]})
Target id: _atom_type.key
Target id: model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Found category used as item tag: subscribing
Set sub_subject to atom_type
WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods)
atomlist = list()
__pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_1', '_atom_site.restraints', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_23_su', '_atom_site.B_iso_or_equiv', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.label_component_2', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site.label_component_4', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_y', '_atom_site.Cartn_z_su', '_atom_site.type_symbol', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.label', '_atom_site.label_component_5', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.fract_xyz', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11_su', '_atom_site.description', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.occupancy_su', '_atom_site.disorder_assembly', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11', '_atom_site.constraints', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_22_su', '_atom_site.site_symmetry_order', '_atom_site.attached_hydrogens', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.occupancy', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_atom_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
axyz = ciffile["_atom_site.fract_xyz"][__pi1]
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz)
radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond')
radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact')
ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"])
atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0]))
molelist = list()
dmin = ciffile['_geom.bond_distance_min']
m = 0
n = 0
for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist):
if m1!=0:
continue
m = drel_runtime.aug_add(m,1)
n = drel_runtime.aug_add(n,1)
molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m]))
atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m]))
while True:
connect = "no"
for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist):
if m2!=m:
continue
for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist):
dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_space_group_symop.id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for ns in __loop_range2:
axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns])
bxyz,tran = Closest( axyz,a2,ciffile)
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz)
d = numpy.linalg.norm( numpy.subtract(cxyz,c2))
if d>dmin and d<dmax:
ls = list( [ls3[0],Symop( drel_runtime.drel_add(ns,1),tran,ciffile)])
if ls not in drel_runtime.drel_strip( molelist,0):
n = drel_runtime.aug_add(n,1)
molelist = drel_runtime.aug_append(molelist,StarList([ls,bxyz,cxyz,rb3,rc3,n,m]))
atomlist = drel_runtime.aug_remove(atomlist,StarList([ls3,a3,c3,rb3,rc3,m]))
connect = "yes"
if connect=="no":
break
for ls,ax,cx,rb,rc,n,m in copy(molelist):
__dreltarget.update({'_model_site.label':__dreltarget.get('_model_site.label',[])+[ls[0]]})
__dreltarget.update({'_model_site.symop':__dreltarget.get('_model_site.symop',[])+[ls[1]]})
__dreltarget.update({'_model_site.fract_xyz':__dreltarget.get('_model_site.fract_xyz',[])+[ax]})
__dreltarget.update({'_model_site.Cartn_xyz':__dreltarget.get('_model_site.Cartn_xyz',[])+[cx]})
__dreltarget.update({'_model_site.radius_bond':__dreltarget.get('_model_site.radius_bond',[])+[rb]})
__dreltarget.update({'_model_site.radius_contact':__dreltarget.get('_model_site.radius_contact',[])+[rc]})
__dreltarget.update({'_model_site.index':__dreltarget.get('_model_site.index',[])+[n]})
__dreltarget.update({'_model_site.mole_index':__dreltarget.get('_model_site.mole_index',[])+[m]})
Target id: _atom_type.number_in_cell
Found explicit loop category alias: t for atom_type
Target id: _cell.reciprocal_length_a
Target id: _atom_type_scat.hi_ang_fox_coeffs
Found explicit loop category alias: t for atom_type_scat
Target id: _cell.reciprocal_angle_gamma
Found explicit loop category alias: c for cell
Target id: _atom_sites_cartn_transform.mat_12
Target id: _atom_sites_cartn_transform.matrix
Target id: _atom_sites_cartn_transform.mat_11
Target id: _refine_ls.r_factor_all
Target id: _atom_site_aniso.matrix_b
Found explicit loop category alias: a for atom_site_aniso
Target id: _space_group.crystal_system
Target id: _atom_type_scat.dispersion_real
Found explicit loop category alias: q for atom_type_scat
Target id: _geom_hbond.distance_dh
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _model_site.adp_matrix_beta
Found explicit loop category alias: m for model_site
Set sub_subject to atom_site
Set sub_subject to space_group_symop
Target id: _refine_ls.f_calc_precision
Target id: _model_site.type_symbol
Target id: _cell.reciprocal_vector_b
Found explicit loop category alias: c for cell
Target id: _refln.f_calc
Target id: _cell.reciprocal_vector_a
Found explicit loop category alias: c for cell
Target id: _atom_site_aniso.type_symbol
Target id: _diffrn_reflns.limit_min
Found explicit loop category alias: t for diffrn_reflns
Target id: _geom_angle.value
Found explicit loop category alias: a for geom_angle
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _model_site.cartn_xyz
Found explicit loop category alias: m for model_site
Target id: _atom_sites_cartn_transform.mat_21
Target id: _space_group_symop.t
Target id: _reflns.limit_min
Found explicit loop category alias: t for reflns
Target id: _cell.reciprocal_angle_beta
Found explicit loop category alias: c for cell
Target id: _refln.f_meas_su
Target id: _model_site.adp_eigen_system
Target id: _model_site.radius_bond
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Target id: _atom_site.fract_xyz
Found explicit loop category alias: a for atom_site
Target id: _refln.f_squared_calc
Target id: _cell_measurement_refln.hkl
Found explicit loop category alias: c for cell_measurement_refln
Target id: _atom_sites_cartn_transform.mat_13
Target id: _refine_diff.density_rms
Target id: _refln.f_meas
Target id: _atom_sites_cartn_transform.mat_32
Target id: _exptl_crystal_face.hkl
Found explicit loop category alias: f for exptl_crystal_face
Target id: _cell.reciprocal_metric_tensor
Found explicit loop category alias: c for cell
Target id: _atom_site_aniso.matrix_u
Found explicit loop category alias: a for atom_site_aniso
Target id: _space_group.multiplicity
Target id: _cell.atomic_mass
Target id: _refln.f_complex
Found explicit loop category alias: r for refln
Found category used as item tag: subscribing
Set sub_subject to atom_type_scat
Target id: _cell.reciprocal_orthogonal_matrix
Target id: _refln.a_meas
Target id: _refln.a_calc
Target id: _space_group_symop.id
Target id: _reflns_shell.d_res_limits
Found explicit loop category alias: s for reflns_shell
Target id: _atom_sites_cartn_transform.mat_22
Target id: _atom_type_scat.dispersion_imag
Found explicit loop category alias: q for atom_type_scat
Target id: _model_site.radius_contact
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Target id: _cell.reciprocal_length_c
Target id: _exptl_crystal.density_diffrn
Target id: _atom_site.cartn_xyz
Found explicit loop category alias: a for atom_site
Target id: _geom_contact.distance
Found explicit loop category alias: c for geom_contact
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refine_diff.density_min
Target id: _refln.form_factor_table
Found explicit loop category alias: r for refln
Target id: _refln.f_squared_meas
Target id: _atom_sites_cartn_transform.mat_33
Target id: _cell.convert_uij_to_betaij
Found explicit loop category alias: c for cell
Target id: _diffrn_refln.hkl
Found explicit loop category alias: a for diffrn_refln
Target id: geom_angle
WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods)
dmin = ciffile['_geom.bond_distance_min']
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for i in __loop_range1:
rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for j in __loop_range2:
if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]:
continue
v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i])
d1 = numpy.linalg.norm( v1)
if d1<dmin or d1>(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])):
continue
rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range3 = range(len(ciffile[__pycitems[0]]))
__loop_range3 = [a for a in __loop_range3 if a > j]
for k in __loop_range3:
if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]:
continue
v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i])
d2 = numpy.linalg.norm( v2)
if d2<dmin or d2>(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])):
continue
angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2)))))
__dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]})
__dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]})
__dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]})
__dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]})
__dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]})
__dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]})
__dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]})
__dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]})
Target id: _refln.sin_theta_over_lambda
Found explicit loop category alias: r for refln
Target id: _atom_type_scat.dispersion
Found explicit loop category alias: s for atom_type_scat
Target id: _cell.metric_tensor
Found explicit loop category alias: c for cell
Target id: _atom_sites_cartn_transform.vector
Target id: _model_site.fract_xyz
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refln.f_squared_meas_su
Target id: _reflns.limit_max
Found explicit loop category alias: t for reflns
Target id: _geom_bond.distance
Found explicit loop category alias: b for geom_bond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _atom_site.site_symmetry_multiplicity
Found explicit loop category alias: a for atom_site
Target id: _refine_diff.density_max
Target id: _exptl_crystal.f_000
Target id: _space_group_symop.rt
Target id: _refln.phase_calc
Target id: _diffrn_standard_refln.hkl
Found explicit loop category alias: d for diffrn_standard_refln
Target id: _atom_site.tensor_beta
Found explicit loop category alias: a for atom_site
Target id: _cell.volume
Found explicit loop category alias: c for cell
Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"]
Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }']
Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"]
Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }']
Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"]
Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }']
Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"]
WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods)
def AtomType (s,ciffile):
m = len( s)
n = 1
if m>1 and s[1] not in '0123456789':
n = 2
if m>2 and s[2] in '+-':
n = 3
if m>3 and s[3] in '+-':
n = 4
AtomType = s[0:n]
return AtomType
WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods)
def Closest (v,w,ciffile):
d = numpy.subtract(v,w)
t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d))
Closest = list( [drel_runtime.drel_add(v,t),t])
return Closest
WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods)
def Symop (n,t,ciffile):
d = drel_runtime.drel_add(t,5)
Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2]))
return Symop
Set sub_subject to space_group_symop
WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods)
def SymEquiv (c,x,ciffile):
s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop')
SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile))
return SymEquiv
WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods)
def SymKey (s,ciffile):
if s=='.':
n = 1
else:
n = int( s[0])
SymKey = n
return SymKey
WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods)
def SeitzFromJones (j,ciffile):
joneschrs = "123456xyz/,+- "
s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64')
axis = 0
sign = 1
inum = 0
for i in range(0,numpy.subtract(len( j),1)+1,1):
c = j[i]
if c not in joneschrs:
print( 'illegal char in symmetry xyz')
if c==' ':
continue
if c==',':
axis = drel_runtime.aug_add(axis,1)
inum = 0
sign = 1
elif c=='+':
sign = drel_runtime.drel_dot(+1,1)
elif c=='-':
sign = drel_runtime.drel_dot(-1,1)
elif c=='x':
s[axis,0] = sign
elif c=='y':
s[axis,1] = sign
elif c=='z':
s[axis,2] = sign
else:
if inum==0:
m = int( c)
if inum==1 and c!='/':
print( 'illegal num in symmetry xyz')
if inum==2:
n = int( c)
if n==5:
print( 'illegal translation in symmetry xyz')
s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1]
sign = 1
inum = drel_runtime.aug_add(inum,1)
SeitzFromJones = s
return SeitzFromJones
WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods)
def SymLat (s,ciffile):
if s[0]==' ':
v = StarList([5,5,5])
else:
v = StarList([int( s[2]),int( s[3]),int( s[4])])
SymLat = numpy.subtract(v,5)
return SymLat
demo_dic0.1.1 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:['scan_array_data', 'diffrn_measurement', 'diffrn_scan_simple', 'diffrn_scan_frame_axis', 'array_element_size', 'goniometer_axis', 'diffrn_radiation_wavelength', 'diffrn_detector_element', 'diffrn_scan', 'diffrn_scan_frame', 'diffrn_detector', 'diffrn_detector_monolithic', 'simple_array_axis', 'detector_axis', 'array_structure', 'diffrn_refln', 'diffrn_scan_frame_monitor', 'array_structure_list_axis', 'diffrn_measurement_axis', 'array_structure_list_section', 'diffrn_detector_monolithic_element', 'diffrn_data_frame', 'full_frame', 'diffrn_scan_simple_frames', 'diffrn_scan_axis', 'array_structure_list', 'axis', 'diffrn_detector_axis', 'diffrn_radiation', 'array_data', 'array_intensities', 'simple_data_axis']
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'simple_array_axis': [['_detector_axis.id']], 'detector_axis': [['_detector_axis.id']], 'array_structure': [['_array_structure.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'full_frame': [['_full_frame.id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'array_data': [['_array_data.binary_id']], 'array_intensities': [['_array_intensities.binary_id']], 'simple_data_axis': [['_simple_data_axis.id']]}
Doing full dictionary initialisation
Target id: scan_array_data
WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods)
__pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
__dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]})
Target id: _diffrn_detector_monolithic_element.key
Target id: _scan_array_data.array_data
Found explicit loop category alias: sad for scan_array_data
Set sub_subject to diffrn_scan
Set sub_subject to diffrn_scan_frame
Set sub_subject to full_frame
Set sub_subject to array_data
Target id: _array_structure_list.id
Target id: _axis.offset
Target id: _diffrn_scan_simple_frames.id
Found explicit loop category alias: dssf for diffrn_scan_simple_frames
Target id: _diffrn_data_frame.key
Found explicit loop category alias: ddf for diffrn_data_frame
Target id: _simple_array_axis.offset_convention2
Found explicit loop category alias: saa for simple_array_axis
Target id: _diffrn_scan_frame.key
Target id: diffrn_scan_frame
WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods)
__dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]})
__dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]})
__dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]})
Target id: _diffrn_data_frame.detector_element_key
Target id: _diffrn_scan.number_of_detectors
Target id: simple_array_axis
WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods)
seen_sets = list()
seen_axes = list()
coupled_sets = list()
__pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.axis_set_id'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_array_structure_list_axis.axis_set_id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes:
seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1])
if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets:
seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1])
else:
coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1])
coupled_axes = list()
__pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.axis_set_id'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_array_structure_list_axis.axis_set_id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for __pi2 in __loop_range2:
if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets:
coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2])
__pyallitems = {'_axis.vector[2]', '_axis.offset[2]', '_axis.equipment_component', '_axis.rotation', '_axis.system', '_axis.key', '_axis.rotation_axis', '_axis.type', '_axis.vector[3]', '_axis.offset[3]', '_axis.offset[1]', '_axis.vector', '_axis.offset_convention2', '_axis.depends_on', '_axis.offset', '_axis.vector[1]', '_axis.equipment', '_axis.vector_convention2', '_axis.id'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_axis.id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for __pi2 in __loop_range2:
if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes:
__dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]})
__dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]})
__dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]})
__dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]})
Target id: _diffrn_scan_axis.key
Target id: _axis.vector
Target id: _axis.offset_convention2
Target id: _axis.key
Target id: _axis.vector[3]
Target id: _diffrn_detector_element.key
Target id: _axis.vector_convention2
Target id: _simple_array_axis.vector_convention2
Found explicit loop category alias: saa for simple_array_axis
Target id: _axis.vector[1]
Target id: _full_frame.frame_id
Target id: _full_frame.id
Target id: diffrn_scan_simple_frames
WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods)
__pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_scan_array_data.scan_id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1):
__dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]})
__dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]})
__dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]})
__dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]})
__dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']})
__dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]})
__dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]})
Target id: _diffrn_scan_simple.axis_id
Found explicit loop category alias: dss for diffrn_scan_simple
Target id: _diffrn_scan.number_of_scanned_axes
Found explicit loop category alias: ds for diffrn_scan
Target id: _diffrn_detector.number_of_elements
Found explicit loop category alias: dd for diffrn_detector
Target id: _axis.vector[2]
Target id: _full_frame.scan_id
Target id: array_data
WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods)
__pyallitems = {'_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.frame_id'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_diffrn_scan_simple_frames.id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for __pi2 in __loop_range2:
__dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]})
__dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]})
__dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]})
Target id: _diffrn_scan.frame_id_start
Found explicit loop category alias: ds for diffrn_scan
Target id: _array_structure_list_axis.id
Target id: simple_data_axis
Set sub_subject to diffrn_scan
Set sub_subject to full_frame
Set sub_subject to diffrn_scan_simple
WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods)
__pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_scan_array_data.scan_id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
scan_id = ciffile["_scan_array_data.scan_id"][__pi1]
one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start')
frame_key = StarList([scan_id,one_frame_id])
one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id')
maxprec = 0
__pyallitems = {'_array_structure_list.index', '_array_structure_list.array_id', '_array_structure_list.array_section_id', '_array_structure_list.id', '_array_structure_list.axis_set_id', '_array_structure_list.dimension', '_array_structure_list.direction', '_array_structure_list.precedence'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_array_structure_list.array_id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for __pi2 in __loop_range2:
if ciffile["_array_structure_list.array_id"][__pi2]==one_array:
setid = ciffile["_array_structure_list.axis_set_id"][__pi2]
precedence = ciffile["_array_structure_list.precedence"][__pi2]
maxprec = max( StarList([maxprec,precedence]))
__pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.axis_set_id'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_array_structure_list_axis.axis_set_id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range3 = range(len(ciffile[__pycitems[0]]))
for __pi3 in __loop_range3:
if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid:
__dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]})
__dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]})
__dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]})
__dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]})
__dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]})
__dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]})
All recursive calls will set allow_defaults to False
Recursion watch: call stack: ['_axis.key']
Aliases for _axis.key: []
**Now populating category axis from pulled-back category ['goniometer_axis', 'detector_axis']
Source dataname set: {'offset', 'id', 'vector', 'type'}
Target dataname set: {'vector_3', 'rotation', 'offset_3', 'rotation_axis', 'vector_convention2', 'equipment_component', 'offset', 'id', 'offset_2', 'depends_on', 'equipment', 'vector_2', 'vector', 'type', 'system', 'key', 'vector_1', 'offset_1', 'offset_convention2'}
Projecting through following datanames from goniometer_axis to axis{'offset', 'type', 'vector'}
_goniometer_axis.offset: is_value False provide_value False value [['0', '0', '0']]
_goniometer_axis.type: is_value False provide_value False value ['rotation']
_goniometer_axis.vector: is_value False provide_value False value [['1', '0', '0']]
_goniometer_axis.id: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer']]
_goniometer_axis.id: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer']]
Source dataname set: {'vector', 'type', 'vector_convention2', 'offset', 'id'}
Target dataname set: {'vector_3', 'rotation', 'offset_3', 'rotation_axis', 'vector_convention2', 'equipment_component', 'offset', 'id', 'offset_2', 'depends_on', 'equipment', 'vector_2', 'vector', 'type', 'system', 'key', 'vector_1', 'offset_1', 'offset_convention2'}
Projecting through following datanames from detector_axis to axis{'vector', 'type', 'vector_convention2', 'offset'}
_detector_axis.vector: is_value False provide_value False value [['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0']]
_detector_axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation']
Recursion watch: call stack: ['_axis.key', '_detector_axis.vector_convention2']
Aliases for _detector_axis.vector_convention2: []
Warning: no way of deriving item _detector_axis.vector_convention2, allow_defaults is False
_detector_axis.offset: is_value False provide_value False value [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0']]
_detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']]
Reverse filter: Updating _axis.vector: was [['1', '0', '0']]
Reverse filter: Updating _axis.type: was ['rotation']
Reverse filter: Updating _axis.offset: was [['0', '0', '0']]
_detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']]
Now storing {'_axis.key': [['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']], '_axis.offset': [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0']], '_axis.type': ['rotation', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'], '_axis.vector': [['1', '0', '0'], ['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0']], '_axis.equipment': ['goniometer', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector']}
Adding _axis.key, found pre-existing names: []
_axis.key: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']]
_axis.key: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']]
_axis.key: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']]
Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_axis.key']}
Adding _axis.offset, found pre-existing names: ['_axis.key']
_axis.key: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']]
_axis.offset: is_value False provide_value False value [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0']]
Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_axis.key', '_axis.offset']}
Adding _axis.type, found pre-existing names: ['_axis.offset', '_axis.key']
_axis.offset: is_value False provide_value False value [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0']]
_axis.type: is_value False provide_value False value ['rotation', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation']
Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_axis.key', '_axis.offset', '_axis.type']}
Adding _axis.vector, found pre-existing names: ['_axis.offset', '_axis.type', '_axis.key']
_axis.offset: is_value False provide_value False value [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0']]
_axis.vector: is_value False provide_value False value [['1', '0', '0'], ['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0']]
ok
testPopulateFromPullback (TestPyCIFRW.DicStructureTestCase)
Test population of a category with id items from a pulled-back category ... Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_axis.key', '_axis.offset', '_axis.type', '_axis.vector']}
Adding _axis.equipment, found pre-existing names: ['_axis.offset', '_axis.type', '_axis.vector', '_axis.key']
_axis.offset: is_value False provide_value False value [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0']]
_axis.equipment: is_value False provide_value False value ['goniometer', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector']
Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_axis.key', '_axis.offset', '_axis.type', '_axis.vector', '_axis.equipment']}
Fixing item order for ['_axis.key']
**Tried pullbacks, obtained for axis {'_axis.key': [['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']], '_axis.offset': [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0']], '_axis.type': ['rotation', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'], '_axis.vector': [['1', '0', '0'], ['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0']], '_axis.equipment': ['goniometer', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector']}
Set _axis.key to derived value [['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']]
q ends up as:[['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']]
CIF_CORE3.0.06 is a DDLm dictionary
Import mode All applied to following frames
['_reflns.limit_k_min', '_geom_torsion.atom_site_label_3', '_geom_angle.atom_site_label_3', '_cell_measurement_refln.index_l', '_atom_type.radius_bond', '_atom_site.label_component_2', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_31', '_diffrn_orient_refln.index_h', '_diffrn_reflns_transf_matrix.33', '_atom_site.label_component_6', '_atom_type_scat.cromer_mann_a4', '_geom_angle.site_symmetry_2', '_geom_bond.site_symmetry_2', '_atom_site_aniso.u_23', '_diffrn_reflns.limit_h_min', '_atom_sites_fract_transform.mat_21', '_geom_hbond.site_symmetry_d', '_atom_site.fract_x', '_atom_sites_cartn_transform.mat_23', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns_transf_matrix.12', '_atom_site.label', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_c', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.u_23_su', '_cell.angle_beta_su', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_33', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_orient_refln.angle_psi', '_atom_type.atomic_number', '_atom_site_aniso.b_13', '_atom_sites_cartn_transform.mat_31', '_display_colour.hue', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.32', '_diffrn_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_type.electron_count', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_1', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_12', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_refln.index_k', '_geom_torsion.site_symmetry_4', '_cell.angle_alpha_su', '_diffrn_refln.angle_theta', '_space_group.name_schoenflies', '_exptl_crystal_appearance.hue', '_atom_type_scat.dispersion_real_cu', '_display_colour.red', '_atom_site_aniso.u_12', '_atom_sites_fract_transform.mat_33', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_y', '_diffrn_orient_refln.angle_kappa', '_atom_site.cartn_z', '_diffrn_refln.counts_peak', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_12', '_exptl_crystal_face.index_k', '_atom_site.label_component_5', '_geom_hbond.site_symmetry_h', '_atom_sites_cartn_transform.mat_11', '_cell.angle_gamma', '_geom_torsion.site_symmetry_2', '_cell.angle_gamma_su', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.11', '_cell.length_a_su', '_diffrn_refln.angle_chi', '_geom_contact.atom_site_label_2', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_x', '_diffrn_refln.angle_psi', '_diffrn_refln.angle_phi', '_exptl_crystal_face.diffr_phi', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_33_su', '_reflns.limit_l_min', '_diffrn_reflns.limit_k_min', '_geom_angle.site_symmetry_1', '_diffrn_refln.index_k', '_reflns.limit_h_min', '_diffrn_orient_refln.index_l', '_reflns.limit_h_max', '_cell.length_c', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_0', '_geom_contact.atom_site_label_1', '_cell_measurement_refln.index_k', '_atom_site_aniso.b_23', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a3', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_22', '_cell.length_a', '_atom_site_aniso.u_22_su', '_display_colour.green', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.mat_11', '_diffrn_reflns_transf_matrix.31', '_atom_site.fract_y_su', '_atom_site_aniso.u_13_su', '_atom_site.label_component_4', '_cell.angle_alpha', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_22_su', '_atom_type.display_colour', '_atom_site_aniso.b_33_su', '_atom_site.cartn_y_su', '_diffrn_refln.counts_total', '_atom_sites_cartn_transform.vec_3', '_atom_sites_fract_transform.mat_32', '_refln.index_l', '_diffrn_orient_refln.angle_chi', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.21', '_geom_hbond.atom_site_label_a', '_diffrn_source.target', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.mat_32', '_cell_measurement_refln.index_h', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_bg_2', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_model_site.display_colour', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c1', '_atom_site.cartn_x_su', '_atom_site.fract_z', '_exptl_crystal_face.diffr_chi', '_diffrn_orient_matrix.ub_33', '_diffrn_orient_matrix.ub_21', '_geom_torsion.atom_site_label_2', '_diffrn_orient_matrix.ub_13', '_model_site.symop', '_atom_site_aniso.b_22', '_cell.length_b', '_space_group.name_h-m_ref', '_geom_angle.site_symmetry_3', '_diffrn_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.index_h', '_diffrn_orient_matrix.ub_12', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site_aniso.b_11_su', '_cell.length_c_su', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_11', '_geom_torsion.site_symmetry_1', '_atom_sites_fract_transform.vec_1', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_h_max', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.diffr_kappa', '_exptl_crystal_face.index_l', '_atom_sites_cartn_transform.mat_33', '_atom_site.cartn_z_su', '_atom_site_aniso.u_22', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_x_su', '_atom_type_scat.cromer_mann_b1', '_geom_bond.site_symmetry_1', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.b_23_su', '_geom_torsion.atom_site_label_4', '_diffrn_standard_refln.index_k', '_atom_type_scat.hi_ang_fox_c3', '_atom_type_scat.dispersion_imag_mo', '_cell.length_b_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_reflns_transf_matrix.22', '_geom_hbond.atom_site_label_h', '_reflns.limit_k_max', '_refln.index_h', '_exptl_crystal_face.diffr_psi', '_reflns.limit_l_max', '_atom_site_aniso.u_12_su', '_atom_site_aniso.b_12', '_refln.index_k', '_geom_angle.atom_site_label_1', '_atom_type.atomic_mass', '_diffrn_refln.index_l', '_atom_site_aniso.b_12_su', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.hi_ang_fox_c0']
TEMPL_ATTR1.4.08 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_attr.cif to cached dictionaries
COM_VAL1.4.05 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_enum.cif to cached dictionaries
Loopable cats:['geom_torsion', 'diffrn_standard_refln', 'audit_author', 'diffrn_radiation_wavelength', 'atom_type', 'journal_index', 'space_group_symop', 'publ_contact_author', 'diffrn_reflns_class', 'citation_author', 'valence_param', 'geom_contact', 'citation', 'geom_bond', 'diffrn_orient_refln', 'model_site', 'publ_author', 'space_group_wyckoff', 'diffrn_attenuator', 'publ_body', 'valence_ref', 'space_group_generator', 'chemical_conn_bond', 'reflns_class', 'atom_site_aniso', 'atom_type_scat', 'geom_hbond', 'audit_link', 'display_colour', 'refine_ls_class', 'atom_site', 'diffrn_refln', 'citation_editor', 'exptl_crystal_face', 'reflns_scale', 'audit_contact_author', 'chemical_conn_atom', 'diffrn_scale_group', 'geom_angle', 'refln', 'publ_manuscript_incl_extra', 'cell_measurement_refln', 'reflns_shell']
Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']}
Expansion cat/obj values: {('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su']}
Keys for categories{'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_author': [['_audit_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'space_group_symop': [['_space_group_symop.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'valence_param': [['_valence_param.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation': [['_citation.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'publ_author': [['_publ_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_body': [['_publ_body.label']], 'valence_ref': [['_valence_ref.id']], 'space_group_generator': [['_space_group_generator.key']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_link': [['_audit_link.block_code']], 'display_colour': [['_display_colour.hue']], 'refine_ls_class': [['_refine_ls_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'audit_contact_author': [['_audit_contact_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']]}
Doing full dictionary initialisation
Target id: geom_torsion
Syntax error at position 1410, line 136443 token =, value =
Surrounding text: .atom_site_label_1 = m1.label
.atom_site_label_2 *= m2.label
.atom_site_label_3 = m3.label
Syntax error in method for geom_torsion; leaving as is
("<class 'SyntaxError'>", 'SyntaxError()')
File "/<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel
meth_ast = parser.parse(drel_expr+"\n",lexer=lexer)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse
return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack
tok = call_errorfunc(self.errorfunc, errtoken, self)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc
r = errorfunc(token)
File "/<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error
raise SyntaxError
None
Target id: _cell.orthogonal_matrix
Found explicit loop category alias: c for cell
Target id: _cell.reciprocal_length_b
Target id: _display_colour.rgb
Found explicit loop category alias: c for display_colour
Target id: _cell.vector_a
Target id: _geom_hbond.distance_ha
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _cell.reciprocal_vector_c
Found explicit loop category alias: c for cell
Target id: _space_group_symop.r
Target id: _refln.b_calc
Target id: _geom_hbond.angle_dha
Found explicit loop category alias: a for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _atom_sites_fract_transform.matrix
Found explicit loop category alias: a for atom_sites_fract_transform
Target id: _atom_site.type_symbol
Target id: atom_type
WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods)
typelist = list()
__pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_1', '_atom_site.restraints', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_23_su', '_atom_site.B_iso_or_equiv', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.label_component_2', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site.label_component_4', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_y', '_atom_site.Cartn_z_su', '_atom_site.type_symbol', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.label', '_atom_site.label_component_5', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.fract_xyz', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11_su', '_atom_site.description', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.occupancy_su', '_atom_site.disorder_assembly', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11', '_atom_site.constraints', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_22_su', '_atom_site.site_symmetry_order', '_atom_site.attached_hydrogens', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.occupancy', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_atom_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile)
if type not in typelist:
typelist = drel_runtime.aug_append(typelist,type)
for type in copy(typelist):
__dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]})
__dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']})
Target id: _space_group_symop.seitz_matrix
Target id: _atom_sites_cartn_transform.mat_23
Target id: _atom_type.radius_contact
Target id: _diffrn_orient_matrix.ubij
Found explicit loop category alias: o for diffrn_orient_matrix
Target id: _diffrn_orient_refln.hkl
Found explicit loop category alias: a for diffrn_orient_refln
Target id: _cell.vector_c
Target id: _cell.convert_uiso_to_uij
Found explicit loop category alias: c for cell
Target id: _geom_hbond.distance_da
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refln.hkl
Found explicit loop category alias: r for refln
Target id: _diffrn_reflns_transf_matrix.tij
Found explicit loop category alias: t for diffrn_reflns_transf_matrix
Target id: _diffrn_reflns.limit_max
Found explicit loop category alias: t for diffrn_reflns
Target id: _atom_sites_cartn_transform.mat_31
Target id: _refln.d_spacing
Target id: _refln.intensity_calc
Target id: _cell.reciprocal_angle_alpha
Found explicit loop category alias: c for cell
Target id: _refln.b_meas
Target id: _cell.vector_b
Target id: geom_contact
WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods)
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr'])
rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for __pi2 in __loop_range2:
if ciffile["_model_site.symop"][__pi2]!='1_555':
continue
radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2])
radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2])
label = ciffile["_model_site.label"][__pi2]
__pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_space_group_symop.id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range3 = range(len(ciffile[__pycitems[0]]))
for ns in __loop_range3:
axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns])
for i in range(drel_runtime.drel_dot(-1,2),2+1,1):
for j in range(drel_runtime.drel_dot(-1,2),2+1,1):
for k in range(drel_runtime.drel_dot(-1,2),2+1,1):
tran = list( StarList([i,j,k]))
bxyz = drel_runtime.drel_add(axyz,tran)
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz)
d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1]))
if d<radb or d>radc:
continue
__dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]})
__dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]})
__dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]})
__dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]})
__dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]})
Target id: _atom_type_scat.cromer_mann_coeffs
Found explicit loop category alias: t for atom_type_scat
Target id: _atom_sites_fract_transform.vector
Found explicit loop category alias: t for atom_sites_fract_transform
Target id: _exptl_crystal.colour
Target id: geom_bond
WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods)
dmin = ciffile['_geom.bond_distance_min']
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for i in __loop_range1:
rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for j in __loop_range2:
if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]:
continue
d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j]))
if d<dmin or d>(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])):
continue
__dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]})
__dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]})
__dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]})
__dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]})
__dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]})
Target id: _atom_type.key
Target id: model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Found category used as item tag: subscribing
Set sub_subject to atom_type
WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods)
atomlist = list()
__pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_1', '_atom_site.restraints', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_23_su', '_atom_site.B_iso_or_equiv', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.label_component_2', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site.label_component_4', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_y', '_atom_site.Cartn_z_su', '_atom_site.type_symbol', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.label', '_atom_site.label_component_5', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.fract_xyz', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11_su', '_atom_site.description', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.occupancy_su', '_atom_site.disorder_assembly', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11', '_atom_site.constraints', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_22_su', '_atom_site.site_symmetry_order', '_atom_site.attached_hydrogens', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.occupancy', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_atom_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
axyz = ciffile["_atom_site.fract_xyz"][__pi1]
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz)
radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond')
radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact')
ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"])
atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0]))
molelist = list()
dmin = ciffile['_geom.bond_distance_min']
m = 0
n = 0
for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist):
if m1!=0:
continue
m = drel_runtime.aug_add(m,1)
n = drel_runtime.aug_add(n,1)
molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m]))
atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m]))
while True:
connect = "no"
for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist):
if m2!=m:
continue
for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist):
dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_space_group_symop.id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for ns in __loop_range2:
axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns])
bxyz,tran = Closest( axyz,a2,ciffile)
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz)
d = numpy.linalg.norm( numpy.subtract(cxyz,c2))
if d>dmin and d<dmax:
ls = list( [ls3[0],Symop( drel_runtime.drel_add(ns,1),tran,ciffile)])
if ls not in drel_runtime.drel_strip( molelist,0):
n = drel_runtime.aug_add(n,1)
molelist = drel_runtime.aug_append(molelist,StarList([ls,bxyz,cxyz,rb3,rc3,n,m]))
atomlist = drel_runtime.aug_remove(atomlist,StarList([ls3,a3,c3,rb3,rc3,m]))
connect = "yes"
if connect=="no":
break
for ls,ax,cx,rb,rc,n,m in copy(molelist):
__dreltarget.update({'_model_site.label':__dreltarget.get('_model_site.label',[])+[ls[0]]})
__dreltarget.update({'_model_site.symop':__dreltarget.get('_model_site.symop',[])+[ls[1]]})
__dreltarget.update({'_model_site.fract_xyz':__dreltarget.get('_model_site.fract_xyz',[])+[ax]})
__dreltarget.update({'_model_site.Cartn_xyz':__dreltarget.get('_model_site.Cartn_xyz',[])+[cx]})
__dreltarget.update({'_model_site.radius_bond':__dreltarget.get('_model_site.radius_bond',[])+[rb]})
__dreltarget.update({'_model_site.radius_contact':__dreltarget.get('_model_site.radius_contact',[])+[rc]})
__dreltarget.update({'_model_site.index':__dreltarget.get('_model_site.index',[])+[n]})
__dreltarget.update({'_model_site.mole_index':__dreltarget.get('_model_site.mole_index',[])+[m]})
Target id: _atom_type.number_in_cell
Found explicit loop category alias: t for atom_type
Target id: _cell.reciprocal_length_a
Target id: _atom_type_scat.hi_ang_fox_coeffs
Found explicit loop category alias: t for atom_type_scat
Target id: _cell.reciprocal_angle_gamma
Found explicit loop category alias: c for cell
Target id: _atom_sites_cartn_transform.mat_12
Target id: _atom_sites_cartn_transform.matrix
Target id: _atom_sites_cartn_transform.mat_11
Target id: _refine_ls.r_factor_all
Target id: _atom_site_aniso.matrix_b
Found explicit loop category alias: a for atom_site_aniso
Target id: _space_group.crystal_system
Target id: _atom_type_scat.dispersion_real
Found explicit loop category alias: q for atom_type_scat
Target id: _geom_hbond.distance_dh
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _model_site.adp_matrix_beta
Found explicit loop category alias: m for model_site
Set sub_subject to atom_site
Set sub_subject to space_group_symop
Target id: _refine_ls.f_calc_precision
Target id: _model_site.type_symbol
Target id: _cell.reciprocal_vector_b
Found explicit loop category alias: c for cell
Target id: _refln.f_calc
Target id: _cell.reciprocal_vector_a
Found explicit loop category alias: c for cell
Target id: _atom_site_aniso.type_symbol
Target id: _diffrn_reflns.limit_min
Found explicit loop category alias: t for diffrn_reflns
Target id: _geom_angle.value
Found explicit loop category alias: a for geom_angle
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _model_site.cartn_xyz
Found explicit loop category alias: m for model_site
Target id: _atom_sites_cartn_transform.mat_21
Target id: _space_group_symop.t
Target id: _reflns.limit_min
Found explicit loop category alias: t for reflns
Target id: _cell.reciprocal_angle_beta
Found explicit loop category alias: c for cell
Target id: _refln.f_meas_su
Target id: _model_site.adp_eigen_system
Target id: _model_site.radius_bond
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Target id: _atom_site.fract_xyz
Found explicit loop category alias: a for atom_site
Target id: _refln.f_squared_calc
Target id: _cell_measurement_refln.hkl
Found explicit loop category alias: c for cell_measurement_refln
Target id: _atom_sites_cartn_transform.mat_13
Target id: _refine_diff.density_rms
Target id: _refln.f_meas
Target id: _atom_sites_cartn_transform.mat_32
Target id: _exptl_crystal_face.hkl
Found explicit loop category alias: f for exptl_crystal_face
Target id: _cell.reciprocal_metric_tensor
Found explicit loop category alias: c for cell
Target id: _atom_site_aniso.matrix_u
Found explicit loop category alias: a for atom_site_aniso
Target id: _space_group.multiplicity
Target id: _cell.atomic_mass
Target id: _refln.f_complex
Found explicit loop category alias: r for refln
Found category used as item tag: subscribing
Set sub_subject to atom_type_scat
Target id: _cell.reciprocal_orthogonal_matrix
Target id: _refln.a_meas
Target id: _refln.a_calc
Target id: _space_group_symop.id
Target id: _reflns_shell.d_res_limits
Found explicit loop category alias: s for reflns_shell
Target id: _atom_sites_cartn_transform.mat_22
Target id: _atom_type_scat.dispersion_imag
Found explicit loop category alias: q for atom_type_scat
Target id: _model_site.radius_contact
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Target id: _cell.reciprocal_length_c
Target id: _exptl_crystal.density_diffrn
Target id: _atom_site.cartn_xyz
Found explicit loop category alias: a for atom_site
Target id: _geom_contact.distance
Found explicit loop category alias: c for geom_contact
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refine_diff.density_min
Target id: _refln.form_factor_table
Found explicit loop category alias: r for refln
Target id: _refln.f_squared_meas
Target id: _atom_sites_cartn_transform.mat_33
Target id: _cell.convert_uij_to_betaij
Found explicit loop category alias: c for cell
Target id: _diffrn_refln.hkl
Found explicit loop category alias: a for diffrn_refln
Target id: geom_angle
WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods)
dmin = ciffile['_geom.bond_distance_min']
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for i in __loop_range1:
rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for j in __loop_range2:
if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]:
continue
v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i])
d1 = numpy.linalg.norm( v1)
if d1<dmin or d1>(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])):
continue
rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range3 = range(len(ciffile[__pycitems[0]]))
__loop_range3 = [a for a in __loop_range3 if a > j]
for k in __loop_range3:
if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]:
continue
v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i])
d2 = numpy.linalg.norm( v2)
if d2<dmin or d2>(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])):
continue
angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2)))))
__dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]})
__dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]})
__dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]})
__dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]})
__dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]})
__dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]})
__dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]})
__dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]})
Target id: _refln.sin_theta_over_lambda
Found explicit loop category alias: r for refln
Target id: _atom_type_scat.dispersion
Found explicit loop category alias: s for atom_type_scat
Target id: _cell.metric_tensor
Found explicit loop category alias: c for cell
Target id: _atom_sites_cartn_transform.vector
Target id: _model_site.fract_xyz
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refln.f_squared_meas_su
Target id: _reflns.limit_max
Found explicit loop category alias: t for reflns
Target id: _geom_bond.distance
Found explicit loop category alias: b for geom_bond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _atom_site.site_symmetry_multiplicity
Found explicit loop category alias: a for atom_site
Target id: _refine_diff.density_max
Target id: _exptl_crystal.f_000
Target id: _space_group_symop.rt
Target id: _refln.phase_calc
Target id: _diffrn_standard_refln.hkl
Found explicit loop category alias: d for diffrn_standard_refln
Target id: _atom_site.tensor_beta
Found explicit loop category alias: a for atom_site
Target id: _cell.volume
Found explicit loop category alias: c for cell
Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"]
Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }']
Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"]
Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }']
Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"]
Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }']
Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"]
WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods)
def AtomType (s,ciffile):
m = len( s)
n = 1
if m>1 and s[1] not in '0123456789':
n = 2
if m>2 and s[2] in '+-':
n = 3
if m>3 and s[3] in '+-':
n = 4
AtomType = s[0:n]
return AtomType
WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods)
def Closest (v,w,ciffile):
d = numpy.subtract(v,w)
t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d))
Closest = list( [drel_runtime.drel_add(v,t),t])
return Closest
WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods)
def Symop (n,t,ciffile):
d = drel_runtime.drel_add(t,5)
Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2]))
return Symop
Set sub_subject to space_group_symop
WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods)
def SymEquiv (c,x,ciffile):
s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop')
SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile))
return SymEquiv
WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods)
def SymKey (s,ciffile):
if s=='.':
n = 1
else:
n = int( s[0])
SymKey = n
return SymKey
WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods)
def SeitzFromJones (j,ciffile):
joneschrs = "123456xyz/,+- "
s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64')
axis = 0
sign = 1
inum = 0
for i in range(0,numpy.subtract(len( j),1)+1,1):
c = j[i]
if c not in joneschrs:
print( 'illegal char in symmetry xyz')
if c==' ':
continue
if c==',':
axis = drel_runtime.aug_add(axis,1)
inum = 0
sign = 1
elif c=='+':
sign = drel_runtime.drel_dot(+1,1)
elif c=='-':
sign = drel_runtime.drel_dot(-1,1)
elif c=='x':
s[axis,0] = sign
elif c=='y':
s[axis,1] = sign
elif c=='z':
s[axis,2] = sign
else:
if inum==0:
m = int( c)
if inum==1 and c!='/':
print( 'illegal num in symmetry xyz')
if inum==2:
n = int( c)
if n==5:
print( 'illegal translation in symmetry xyz')
s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1]
sign = 1
inum = drel_runtime.aug_add(inum,1)
SeitzFromJones = s
return SeitzFromJones
WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods)
def SymLat (s,ciffile):
if s[0]==' ':
v = StarList([5,5,5])
else:
v = StarList([int( s[2]),int( s[3]),int( s[4])])
SymLat = numpy.subtract(v,5)
return SymLat
demo_dic0.1.1 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:['scan_array_data', 'diffrn_measurement', 'diffrn_scan_simple', 'diffrn_scan_frame_axis', 'array_element_size', 'goniometer_axis', 'diffrn_radiation_wavelength', 'diffrn_detector_element', 'diffrn_scan', 'diffrn_scan_frame', 'diffrn_detector', 'diffrn_detector_monolithic', 'simple_array_axis', 'detector_axis', 'array_structure', 'diffrn_refln', 'diffrn_scan_frame_monitor', 'array_structure_list_axis', 'diffrn_measurement_axis', 'array_structure_list_section', 'diffrn_detector_monolithic_element', 'diffrn_data_frame', 'full_frame', 'diffrn_scan_simple_frames', 'diffrn_scan_axis', 'array_structure_list', 'axis', 'diffrn_detector_axis', 'diffrn_radiation', 'array_data', 'array_intensities', 'simple_data_axis']
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'simple_array_axis': [['_detector_axis.id']], 'detector_axis': [['_detector_axis.id']], 'array_structure': [['_array_structure.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'full_frame': [['_full_frame.id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'array_data': [['_array_data.binary_id']], 'array_intensities': [['_array_intensities.binary_id']], 'simple_data_axis': [['_simple_data_axis.id']]}
Doing full dictionary initialisation
Target id: scan_array_data
WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods)
__pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
__dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]})
Target id: _diffrn_detector_monolithic_element.key
Target id: _scan_array_data.array_data
Found explicit loop category alias: sad for scan_array_data
Set sub_subject to diffrn_scan
Set sub_subject to diffrn_scan_frame
Set sub_subject to full_frame
Set sub_subject to array_data
Target id: _array_structure_list.id
Target id: _axis.offset
Target id: _diffrn_scan_simple_frames.id
Found explicit loop category alias: dssf for diffrn_scan_simple_frames
Target id: _diffrn_data_frame.key
Found explicit loop category alias: ddf for diffrn_data_frame
Target id: _simple_array_axis.offset_convention2
Found explicit loop category alias: saa for simple_array_axis
Target id: _diffrn_scan_frame.key
Target id: diffrn_scan_frame
WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods)
__dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]})
__dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]})
__dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]})
Target id: _diffrn_data_frame.detector_element_key
Target id: _diffrn_scan.number_of_detectors
Target id: simple_array_axis
WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods)
seen_sets = list()
seen_axes = list()
coupled_sets = list()
__pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.axis_set_id'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_array_structure_list_axis.axis_set_id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes:
seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1])
if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets:
seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1])
else:
coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1])
coupled_axes = list()
__pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.axis_set_id'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_array_structure_list_axis.axis_set_id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for __pi2 in __loop_range2:
if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets:
coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2])
__pyallitems = {'_axis.vector[2]', '_axis.offset[2]', '_axis.equipment_component', '_axis.rotation', '_axis.system', '_axis.key', '_axis.rotation_axis', '_axis.type', '_axis.vector[3]', '_axis.offset[3]', '_axis.offset[1]', '_axis.vector', '_axis.offset_convention2', '_axis.depends_on', '_axis.offset', '_axis.vector[1]', '_axis.equipment', '_axis.vector_convention2', '_axis.id'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_axis.id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for __pi2 in __loop_range2:
if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes:
__dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]})
__dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]})
__dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]})
__dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]})
Target id: _diffrn_scan_axis.key
Target id: _axis.vector
Target id: _axis.offset_convention2
Target id: _axis.key
Target id: _axis.vector[3]
Target id: _diffrn_detector_element.key
Target id: _axis.vector_convention2
Target id: _simple_array_axis.vector_convention2
Found explicit loop category alias: saa for simple_array_axis
Target id: _axis.vector[1]
Target id: _full_frame.frame_id
Target id: _full_frame.id
Target id: diffrn_scan_simple_frames
WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods)
__pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_scan_array_data.scan_id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1):
__dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]})
__dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]})
__dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]})
__dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]})
__dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']})
__dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]})
__dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]})
Target id: _diffrn_scan_simple.axis_id
Found explicit loop category alias: dss for diffrn_scan_simple
Target id: _diffrn_scan.number_of_scanned_axes
Found explicit loop category alias: ds for diffrn_scan
Target id: _diffrn_detector.number_of_elements
Found explicit loop category alias: dd for diffrn_detector
Target id: _axis.vector[2]
Target id: _full_frame.scan_id
Target id: array_data
WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods)
__pyallitems = {'_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.frame_id'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_diffrn_scan_simple_frames.id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for __pi2 in __loop_range2:
__dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]})
__dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]})
__dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]})
Target id: _diffrn_scan.frame_id_start
Found explicit loop category alias: ds for diffrn_scan
Target id: _array_structure_list_axis.id
Target id: simple_data_axis
Set sub_subject to diffrn_scan
Set sub_subject to full_frame
Set sub_subject to diffrn_scan_simple
WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods)
__pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_scan_array_data.scan_id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
scan_id = ciffile["_scan_array_data.scan_id"][__pi1]
one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start')
frame_key = StarList([scan_id,one_frame_id])
one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id')
maxprec = 0
__pyallitems = {'_array_structure_list.index', '_array_structure_list.array_id', '_array_structure_list.array_section_id', '_array_structure_list.id', '_array_structure_list.axis_set_id', '_array_structure_list.dimension', '_array_structure_list.direction', '_array_structure_list.precedence'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_array_structure_list.array_id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for __pi2 in __loop_range2:
if ciffile["_array_structure_list.array_id"][__pi2]==one_array:
setid = ciffile["_array_structure_list.axis_set_id"][__pi2]
precedence = ciffile["_array_structure_list.precedence"][__pi2]
maxprec = max( StarList([maxprec,precedence]))
__pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.axis_set_id'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_array_structure_list_axis.axis_set_id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range3 = range(len(ciffile[__pycitems[0]]))
for __pi3 in __loop_range3:
if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid:
__dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]})
__dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]})
__dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]})
__dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]})
__dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]})
__dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]})
All recursive calls will set allow_defaults to False
Recursion watch: call stack: ['_diffrn_data_frame.key']
Aliases for _diffrn_data_frame.key: []
**Now populating category diffrn_data_frame from pulled-back category ['full_frame']
Using _full_frame.id to populate _diffrn_data_frame.key
_full_frame.id: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']]
Source dataname set: {'array_id', 'detector_element_id', 'frame_id', 'id', 'scan_id', 'binary_id', 'detector_element_key'}
Target dataname set: {'array_id', 'detector_id', 'detector_element_id', 'center_fast', 'array_section_id', 'center_units', 'key', 'id', 'details', 'scan_id', 'center_slow', 'detector_element_key', 'binary_id'}
Projecting through following datanames from full_frame to diffrn_data_frame{'array_id', 'detector_element_id', 'scan_id', 'binary_id'}
_full_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1']
_full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1']
_full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1']
_full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5']
Now storing {'_diffrn_data_frame.key': [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']], '_diffrn_data_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_diffrn_data_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'], '_diffrn_data_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'], '_diffrn_data_frame.binary_id': ['1', '2', '3', '4', '5']}
Adding _diffrn_data_frame.key, found pre-existing names: []
_diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']]
_diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']]
_diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']]
Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key']}
Adding _diffrn_data_frame.array_id, found pre-existing names: ['_diffrn_data_frame.key']
_diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']]
_diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1']
Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.array_id']}
Adding _diffrn_data_frame.detector_element_id, found pre-existing names: ['_diffrn_data_frame.array_id', '_diffrn_data_frame.key']
_diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1']
_diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1']
Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.array_id', '_diffrn_data_frame.detector_element_id']}
Adding _diffrn_data_frame.scan_id, found pre-existing names: ['_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.key']
_diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1']
_diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1']
Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.array_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']}
Adding _diffrn_data_frame.binary_id, found pre-existing names: ['_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.key', '_diffrn_data_frame.scan_id']
_diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1']
_diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5']
ok
testPopulateNonIDFromFilter (TestPyCIFRW.DicStructureTestCase)
Test that duplicate datanames are populated ... Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.array_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.binary_id']}
Fixing item order for ['_diffrn_data_frame.key']
**Tried pullbacks, obtained for diffrn_data_frame {'_diffrn_data_frame.key': [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']], '_diffrn_data_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_diffrn_data_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'], '_diffrn_data_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'], '_diffrn_data_frame.binary_id': ['1', '2', '3', '4', '5']}
Set _diffrn_data_frame.key to derived value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']]
CIF_CORE3.0.06 is a DDLm dictionary
Import mode All applied to following frames
['_reflns.limit_k_min', '_geom_torsion.atom_site_label_3', '_geom_angle.atom_site_label_3', '_cell_measurement_refln.index_l', '_atom_type.radius_bond', '_atom_site.label_component_2', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_31', '_diffrn_orient_refln.index_h', '_diffrn_reflns_transf_matrix.33', '_atom_site.label_component_6', '_atom_type_scat.cromer_mann_a4', '_geom_angle.site_symmetry_2', '_geom_bond.site_symmetry_2', '_atom_site_aniso.u_23', '_diffrn_reflns.limit_h_min', '_atom_sites_fract_transform.mat_21', '_geom_hbond.site_symmetry_d', '_atom_site.fract_x', '_atom_sites_cartn_transform.mat_23', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns_transf_matrix.12', '_atom_site.label', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_c', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.u_23_su', '_cell.angle_beta_su', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_33', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_orient_refln.angle_psi', '_atom_type.atomic_number', '_atom_site_aniso.b_13', '_atom_sites_cartn_transform.mat_31', '_display_colour.hue', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.32', '_diffrn_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_type.electron_count', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_1', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_12', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_refln.index_k', '_geom_torsion.site_symmetry_4', '_cell.angle_alpha_su', '_diffrn_refln.angle_theta', '_space_group.name_schoenflies', '_exptl_crystal_appearance.hue', '_atom_type_scat.dispersion_real_cu', '_display_colour.red', '_atom_site_aniso.u_12', '_atom_sites_fract_transform.mat_33', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_y', '_diffrn_orient_refln.angle_kappa', '_atom_site.cartn_z', '_diffrn_refln.counts_peak', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_12', '_exptl_crystal_face.index_k', '_atom_site.label_component_5', '_geom_hbond.site_symmetry_h', '_atom_sites_cartn_transform.mat_11', '_cell.angle_gamma', '_geom_torsion.site_symmetry_2', '_cell.angle_gamma_su', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.11', '_cell.length_a_su', '_diffrn_refln.angle_chi', '_geom_contact.atom_site_label_2', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_x', '_diffrn_refln.angle_psi', '_diffrn_refln.angle_phi', '_exptl_crystal_face.diffr_phi', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_33_su', '_reflns.limit_l_min', '_diffrn_reflns.limit_k_min', '_geom_angle.site_symmetry_1', '_diffrn_refln.index_k', '_reflns.limit_h_min', '_diffrn_orient_refln.index_l', '_reflns.limit_h_max', '_cell.length_c', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_0', '_geom_contact.atom_site_label_1', '_cell_measurement_refln.index_k', '_atom_site_aniso.b_23', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a3', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_22', '_cell.length_a', '_atom_site_aniso.u_22_su', '_display_colour.green', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.mat_11', '_diffrn_reflns_transf_matrix.31', '_atom_site.fract_y_su', '_atom_site_aniso.u_13_su', '_atom_site.label_component_4', '_cell.angle_alpha', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_22_su', '_atom_type.display_colour', '_atom_site_aniso.b_33_su', '_atom_site.cartn_y_su', '_diffrn_refln.counts_total', '_atom_sites_cartn_transform.vec_3', '_atom_sites_fract_transform.mat_32', '_refln.index_l', '_diffrn_orient_refln.angle_chi', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.21', '_geom_hbond.atom_site_label_a', '_diffrn_source.target', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.mat_32', '_cell_measurement_refln.index_h', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_bg_2', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_model_site.display_colour', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c1', '_atom_site.cartn_x_su', '_atom_site.fract_z', '_exptl_crystal_face.diffr_chi', '_diffrn_orient_matrix.ub_33', '_diffrn_orient_matrix.ub_21', '_geom_torsion.atom_site_label_2', '_diffrn_orient_matrix.ub_13', '_model_site.symop', '_atom_site_aniso.b_22', '_cell.length_b', '_space_group.name_h-m_ref', '_geom_angle.site_symmetry_3', '_diffrn_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.index_h', '_diffrn_orient_matrix.ub_12', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site_aniso.b_11_su', '_cell.length_c_su', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_11', '_geom_torsion.site_symmetry_1', '_atom_sites_fract_transform.vec_1', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_h_max', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.diffr_kappa', '_exptl_crystal_face.index_l', '_atom_sites_cartn_transform.mat_33', '_atom_site.cartn_z_su', '_atom_site_aniso.u_22', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_x_su', '_atom_type_scat.cromer_mann_b1', '_geom_bond.site_symmetry_1', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.b_23_su', '_geom_torsion.atom_site_label_4', '_diffrn_standard_refln.index_k', '_atom_type_scat.hi_ang_fox_c3', '_atom_type_scat.dispersion_imag_mo', '_cell.length_b_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_reflns_transf_matrix.22', '_geom_hbond.atom_site_label_h', '_reflns.limit_k_max', '_refln.index_h', '_exptl_crystal_face.diffr_psi', '_reflns.limit_l_max', '_atom_site_aniso.u_12_su', '_atom_site_aniso.b_12', '_refln.index_k', '_geom_angle.atom_site_label_1', '_atom_type.atomic_mass', '_diffrn_refln.index_l', '_atom_site_aniso.b_12_su', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.hi_ang_fox_c0']
TEMPL_ATTR1.4.08 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_attr.cif to cached dictionaries
COM_VAL1.4.05 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_enum.cif to cached dictionaries
Loopable cats:['geom_torsion', 'diffrn_standard_refln', 'audit_author', 'diffrn_radiation_wavelength', 'atom_type', 'journal_index', 'space_group_symop', 'publ_contact_author', 'diffrn_reflns_class', 'citation_author', 'valence_param', 'geom_contact', 'citation', 'geom_bond', 'diffrn_orient_refln', 'model_site', 'publ_author', 'space_group_wyckoff', 'diffrn_attenuator', 'publ_body', 'valence_ref', 'space_group_generator', 'chemical_conn_bond', 'reflns_class', 'atom_site_aniso', 'atom_type_scat', 'geom_hbond', 'audit_link', 'display_colour', 'refine_ls_class', 'atom_site', 'diffrn_refln', 'citation_editor', 'exptl_crystal_face', 'reflns_scale', 'audit_contact_author', 'chemical_conn_atom', 'diffrn_scale_group', 'geom_angle', 'refln', 'publ_manuscript_incl_extra', 'cell_measurement_refln', 'reflns_shell']
Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']}
Expansion cat/obj values: {('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su']}
Keys for categories{'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_author': [['_audit_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'space_group_symop': [['_space_group_symop.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'valence_param': [['_valence_param.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation': [['_citation.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'publ_author': [['_publ_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_body': [['_publ_body.label']], 'valence_ref': [['_valence_ref.id']], 'space_group_generator': [['_space_group_generator.key']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_link': [['_audit_link.block_code']], 'display_colour': [['_display_colour.hue']], 'refine_ls_class': [['_refine_ls_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'audit_contact_author': [['_audit_contact_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']]}
Doing full dictionary initialisation
Target id: geom_torsion
Syntax error at position 1410, line 143164 token =, value =
Surrounding text: .atom_site_label_1 = m1.label
.atom_site_label_2 *= m2.label
.atom_site_label_3 = m3.label
Syntax error in method for geom_torsion; leaving as is
("<class 'SyntaxError'>", 'SyntaxError()')
File "/<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel
meth_ast = parser.parse(drel_expr+"\n",lexer=lexer)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse
return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack
tok = call_errorfunc(self.errorfunc, errtoken, self)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc
r = errorfunc(token)
File "/<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error
raise SyntaxError
None
Target id: _cell.orthogonal_matrix
Found explicit loop category alias: c for cell
Target id: _cell.reciprocal_length_b
Target id: _display_colour.rgb
Found explicit loop category alias: c for display_colour
Target id: _cell.vector_a
Target id: _geom_hbond.distance_ha
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _cell.reciprocal_vector_c
Found explicit loop category alias: c for cell
Target id: _space_group_symop.r
Target id: _refln.b_calc
Target id: _geom_hbond.angle_dha
Found explicit loop category alias: a for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _atom_sites_fract_transform.matrix
Found explicit loop category alias: a for atom_sites_fract_transform
Target id: _atom_site.type_symbol
Target id: atom_type
WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods)
typelist = list()
__pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_1', '_atom_site.restraints', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_23_su', '_atom_site.B_iso_or_equiv', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.label_component_2', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site.label_component_4', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_y', '_atom_site.Cartn_z_su', '_atom_site.type_symbol', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.label', '_atom_site.label_component_5', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.fract_xyz', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11_su', '_atom_site.description', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.occupancy_su', '_atom_site.disorder_assembly', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11', '_atom_site.constraints', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_22_su', '_atom_site.site_symmetry_order', '_atom_site.attached_hydrogens', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.occupancy', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_atom_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile)
if type not in typelist:
typelist = drel_runtime.aug_append(typelist,type)
for type in copy(typelist):
__dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]})
__dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']})
Target id: _space_group_symop.seitz_matrix
Target id: _atom_sites_cartn_transform.mat_23
Target id: _atom_type.radius_contact
Target id: _diffrn_orient_matrix.ubij
Found explicit loop category alias: o for diffrn_orient_matrix
Target id: _diffrn_orient_refln.hkl
Found explicit loop category alias: a for diffrn_orient_refln
Target id: _cell.vector_c
Target id: _cell.convert_uiso_to_uij
Found explicit loop category alias: c for cell
Target id: _geom_hbond.distance_da
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refln.hkl
Found explicit loop category alias: r for refln
Target id: _diffrn_reflns_transf_matrix.tij
Found explicit loop category alias: t for diffrn_reflns_transf_matrix
Target id: _diffrn_reflns.limit_max
Found explicit loop category alias: t for diffrn_reflns
Target id: _atom_sites_cartn_transform.mat_31
Target id: _refln.d_spacing
Target id: _refln.intensity_calc
Target id: _cell.reciprocal_angle_alpha
Found explicit loop category alias: c for cell
Target id: _refln.b_meas
Target id: _cell.vector_b
Target id: geom_contact
WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods)
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr'])
rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for __pi2 in __loop_range2:
if ciffile["_model_site.symop"][__pi2]!='1_555':
continue
radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2])
radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2])
label = ciffile["_model_site.label"][__pi2]
__pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_space_group_symop.id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range3 = range(len(ciffile[__pycitems[0]]))
for ns in __loop_range3:
axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns])
for i in range(drel_runtime.drel_dot(-1,2),2+1,1):
for j in range(drel_runtime.drel_dot(-1,2),2+1,1):
for k in range(drel_runtime.drel_dot(-1,2),2+1,1):
tran = list( StarList([i,j,k]))
bxyz = drel_runtime.drel_add(axyz,tran)
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz)
d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1]))
if d<radb or d>radc:
continue
__dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]})
__dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]})
__dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]})
__dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]})
__dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]})
Target id: _atom_type_scat.cromer_mann_coeffs
Found explicit loop category alias: t for atom_type_scat
Target id: _atom_sites_fract_transform.vector
Found explicit loop category alias: t for atom_sites_fract_transform
Target id: _exptl_crystal.colour
Target id: geom_bond
WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods)
dmin = ciffile['_geom.bond_distance_min']
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for i in __loop_range1:
rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for j in __loop_range2:
if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]:
continue
d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j]))
if d<dmin or d>(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])):
continue
__dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]})
__dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]})
__dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]})
__dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]})
__dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]})
Target id: _atom_type.key
Target id: model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Found category used as item tag: subscribing
Set sub_subject to atom_type
WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods)
atomlist = list()
__pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_1', '_atom_site.restraints', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_23_su', '_atom_site.B_iso_or_equiv', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.label_component_2', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site.label_component_4', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_y', '_atom_site.Cartn_z_su', '_atom_site.type_symbol', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.label', '_atom_site.label_component_5', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.fract_xyz', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11_su', '_atom_site.description', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.occupancy_su', '_atom_site.disorder_assembly', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11', '_atom_site.constraints', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_22_su', '_atom_site.site_symmetry_order', '_atom_site.attached_hydrogens', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.occupancy', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_atom_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
axyz = ciffile["_atom_site.fract_xyz"][__pi1]
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz)
radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond')
radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact')
ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"])
atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0]))
molelist = list()
dmin = ciffile['_geom.bond_distance_min']
m = 0
n = 0
for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist):
if m1!=0:
continue
m = drel_runtime.aug_add(m,1)
n = drel_runtime.aug_add(n,1)
molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m]))
atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m]))
while True:
connect = "no"
for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist):
if m2!=m:
continue
for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist):
dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_space_group_symop.id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for ns in __loop_range2:
axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns])
bxyz,tran = Closest( axyz,a2,ciffile)
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz)
d = numpy.linalg.norm( numpy.subtract(cxyz,c2))
if d>dmin and d<dmax:
ls = list( [ls3[0],Symop( drel_runtime.drel_add(ns,1),tran,ciffile)])
if ls not in drel_runtime.drel_strip( molelist,0):
n = drel_runtime.aug_add(n,1)
molelist = drel_runtime.aug_append(molelist,StarList([ls,bxyz,cxyz,rb3,rc3,n,m]))
atomlist = drel_runtime.aug_remove(atomlist,StarList([ls3,a3,c3,rb3,rc3,m]))
connect = "yes"
if connect=="no":
break
for ls,ax,cx,rb,rc,n,m in copy(molelist):
__dreltarget.update({'_model_site.label':__dreltarget.get('_model_site.label',[])+[ls[0]]})
__dreltarget.update({'_model_site.symop':__dreltarget.get('_model_site.symop',[])+[ls[1]]})
__dreltarget.update({'_model_site.fract_xyz':__dreltarget.get('_model_site.fract_xyz',[])+[ax]})
__dreltarget.update({'_model_site.Cartn_xyz':__dreltarget.get('_model_site.Cartn_xyz',[])+[cx]})
__dreltarget.update({'_model_site.radius_bond':__dreltarget.get('_model_site.radius_bond',[])+[rb]})
__dreltarget.update({'_model_site.radius_contact':__dreltarget.get('_model_site.radius_contact',[])+[rc]})
__dreltarget.update({'_model_site.index':__dreltarget.get('_model_site.index',[])+[n]})
__dreltarget.update({'_model_site.mole_index':__dreltarget.get('_model_site.mole_index',[])+[m]})
Target id: _atom_type.number_in_cell
Found explicit loop category alias: t for atom_type
Target id: _cell.reciprocal_length_a
Target id: _atom_type_scat.hi_ang_fox_coeffs
Found explicit loop category alias: t for atom_type_scat
Target id: _cell.reciprocal_angle_gamma
Found explicit loop category alias: c for cell
Target id: _atom_sites_cartn_transform.mat_12
Target id: _atom_sites_cartn_transform.matrix
Target id: _atom_sites_cartn_transform.mat_11
Target id: _refine_ls.r_factor_all
Target id: _atom_site_aniso.matrix_b
Found explicit loop category alias: a for atom_site_aniso
Target id: _space_group.crystal_system
Target id: _atom_type_scat.dispersion_real
Found explicit loop category alias: q for atom_type_scat
Target id: _geom_hbond.distance_dh
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _model_site.adp_matrix_beta
Found explicit loop category alias: m for model_site
Set sub_subject to atom_site
Set sub_subject to space_group_symop
Target id: _refine_ls.f_calc_precision
Target id: _model_site.type_symbol
Target id: _cell.reciprocal_vector_b
Found explicit loop category alias: c for cell
Target id: _refln.f_calc
Target id: _cell.reciprocal_vector_a
Found explicit loop category alias: c for cell
Target id: _atom_site_aniso.type_symbol
Target id: _diffrn_reflns.limit_min
Found explicit loop category alias: t for diffrn_reflns
Target id: _geom_angle.value
Found explicit loop category alias: a for geom_angle
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _model_site.cartn_xyz
Found explicit loop category alias: m for model_site
Target id: _atom_sites_cartn_transform.mat_21
Target id: _space_group_symop.t
Target id: _reflns.limit_min
Found explicit loop category alias: t for reflns
Target id: _cell.reciprocal_angle_beta
Found explicit loop category alias: c for cell
Target id: _refln.f_meas_su
Target id: _model_site.adp_eigen_system
Target id: _model_site.radius_bond
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Target id: _atom_site.fract_xyz
Found explicit loop category alias: a for atom_site
Target id: _refln.f_squared_calc
Target id: _cell_measurement_refln.hkl
Found explicit loop category alias: c for cell_measurement_refln
Target id: _atom_sites_cartn_transform.mat_13
Target id: _refine_diff.density_rms
Target id: _refln.f_meas
Target id: _atom_sites_cartn_transform.mat_32
Target id: _exptl_crystal_face.hkl
Found explicit loop category alias: f for exptl_crystal_face
Target id: _cell.reciprocal_metric_tensor
Found explicit loop category alias: c for cell
Target id: _atom_site_aniso.matrix_u
Found explicit loop category alias: a for atom_site_aniso
Target id: _space_group.multiplicity
Target id: _cell.atomic_mass
Target id: _refln.f_complex
Found explicit loop category alias: r for refln
Found category used as item tag: subscribing
Set sub_subject to atom_type_scat
Target id: _cell.reciprocal_orthogonal_matrix
Target id: _refln.a_meas
Target id: _refln.a_calc
Target id: _space_group_symop.id
Target id: _reflns_shell.d_res_limits
Found explicit loop category alias: s for reflns_shell
Target id: _atom_sites_cartn_transform.mat_22
Target id: _atom_type_scat.dispersion_imag
Found explicit loop category alias: q for atom_type_scat
Target id: _model_site.radius_contact
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Target id: _cell.reciprocal_length_c
Target id: _exptl_crystal.density_diffrn
Target id: _atom_site.cartn_xyz
Found explicit loop category alias: a for atom_site
Target id: _geom_contact.distance
Found explicit loop category alias: c for geom_contact
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refine_diff.density_min
Target id: _refln.form_factor_table
Found explicit loop category alias: r for refln
Target id: _refln.f_squared_meas
Target id: _atom_sites_cartn_transform.mat_33
Target id: _cell.convert_uij_to_betaij
Found explicit loop category alias: c for cell
Target id: _diffrn_refln.hkl
Found explicit loop category alias: a for diffrn_refln
Target id: geom_angle
WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods)
dmin = ciffile['_geom.bond_distance_min']
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for i in __loop_range1:
rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for j in __loop_range2:
if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]:
continue
v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i])
d1 = numpy.linalg.norm( v1)
if d1<dmin or d1>(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])):
continue
rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range3 = range(len(ciffile[__pycitems[0]]))
__loop_range3 = [a for a in __loop_range3 if a > j]
for k in __loop_range3:
if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]:
continue
v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i])
d2 = numpy.linalg.norm( v2)
if d2<dmin or d2>(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])):
continue
angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2)))))
__dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]})
__dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]})
__dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]})
__dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]})
__dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]})
__dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]})
__dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]})
__dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]})
Target id: _refln.sin_theta_over_lambda
Found explicit loop category alias: r for refln
Target id: _atom_type_scat.dispersion
Found explicit loop category alias: s for atom_type_scat
Target id: _cell.metric_tensor
Found explicit loop category alias: c for cell
Target id: _atom_sites_cartn_transform.vector
Target id: _model_site.fract_xyz
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refln.f_squared_meas_su
Target id: _reflns.limit_max
Found explicit loop category alias: t for reflns
Target id: _geom_bond.distance
Found explicit loop category alias: b for geom_bond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _atom_site.site_symmetry_multiplicity
Found explicit loop category alias: a for atom_site
Target id: _refine_diff.density_max
Target id: _exptl_crystal.f_000
Target id: _space_group_symop.rt
Target id: _refln.phase_calc
Target id: _diffrn_standard_refln.hkl
Found explicit loop category alias: d for diffrn_standard_refln
Target id: _atom_site.tensor_beta
Found explicit loop category alias: a for atom_site
Target id: _cell.volume
Found explicit loop category alias: c for cell
Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"]
Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }']
Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"]
Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }']
Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"]
Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }']
Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"]
WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods)
def AtomType (s,ciffile):
m = len( s)
n = 1
if m>1 and s[1] not in '0123456789':
n = 2
if m>2 and s[2] in '+-':
n = 3
if m>3 and s[3] in '+-':
n = 4
AtomType = s[0:n]
return AtomType
WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods)
def Closest (v,w,ciffile):
d = numpy.subtract(v,w)
t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d))
Closest = list( [drel_runtime.drel_add(v,t),t])
return Closest
WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods)
def Symop (n,t,ciffile):
d = drel_runtime.drel_add(t,5)
Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2]))
return Symop
Set sub_subject to space_group_symop
WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods)
def SymEquiv (c,x,ciffile):
s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop')
SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile))
return SymEquiv
WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods)
def SymKey (s,ciffile):
if s=='.':
n = 1
else:
n = int( s[0])
SymKey = n
return SymKey
WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods)
def SeitzFromJones (j,ciffile):
joneschrs = "123456xyz/,+- "
s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64')
axis = 0
sign = 1
inum = 0
for i in range(0,numpy.subtract(len( j),1)+1,1):
c = j[i]
if c not in joneschrs:
print( 'illegal char in symmetry xyz')
if c==' ':
continue
if c==',':
axis = drel_runtime.aug_add(axis,1)
inum = 0
sign = 1
elif c=='+':
sign = drel_runtime.drel_dot(+1,1)
elif c=='-':
sign = drel_runtime.drel_dot(-1,1)
elif c=='x':
s[axis,0] = sign
elif c=='y':
s[axis,1] = sign
elif c=='z':
s[axis,2] = sign
else:
if inum==0:
m = int( c)
if inum==1 and c!='/':
print( 'illegal num in symmetry xyz')
if inum==2:
n = int( c)
if n==5:
print( 'illegal translation in symmetry xyz')
s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1]
sign = 1
inum = drel_runtime.aug_add(inum,1)
SeitzFromJones = s
return SeitzFromJones
WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods)
def SymLat (s,ciffile):
if s[0]==' ':
v = StarList([5,5,5])
else:
v = StarList([int( s[2]),int( s[3]),int( s[4])])
SymLat = numpy.subtract(v,5)
return SymLat
demo_dic0.1.1 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:['scan_array_data', 'diffrn_measurement', 'diffrn_scan_simple', 'diffrn_scan_frame_axis', 'array_element_size', 'goniometer_axis', 'diffrn_radiation_wavelength', 'diffrn_detector_element', 'diffrn_scan', 'diffrn_scan_frame', 'diffrn_detector', 'diffrn_detector_monolithic', 'simple_array_axis', 'detector_axis', 'array_structure', 'diffrn_refln', 'diffrn_scan_frame_monitor', 'array_structure_list_axis', 'diffrn_measurement_axis', 'array_structure_list_section', 'diffrn_detector_monolithic_element', 'diffrn_data_frame', 'full_frame', 'diffrn_scan_simple_frames', 'diffrn_scan_axis', 'array_structure_list', 'axis', 'diffrn_detector_axis', 'diffrn_radiation', 'array_data', 'array_intensities', 'simple_data_axis']
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'simple_array_axis': [['_detector_axis.id']], 'detector_axis': [['_detector_axis.id']], 'array_structure': [['_array_structure.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'full_frame': [['_full_frame.id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'array_data': [['_array_data.binary_id']], 'array_intensities': [['_array_intensities.binary_id']], 'simple_data_axis': [['_simple_data_axis.id']]}
Doing full dictionary initialisation
Target id: scan_array_data
WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods)
__pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
__dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]})
Target id: _diffrn_detector_monolithic_element.key
Target id: _scan_array_data.array_data
Found explicit loop category alias: sad for scan_array_data
Set sub_subject to diffrn_scan
Set sub_subject to diffrn_scan_frame
Set sub_subject to full_frame
Set sub_subject to array_data
Target id: _array_structure_list.id
Target id: _axis.offset
Target id: _diffrn_scan_simple_frames.id
Found explicit loop category alias: dssf for diffrn_scan_simple_frames
Target id: _diffrn_data_frame.key
Found explicit loop category alias: ddf for diffrn_data_frame
Target id: _simple_array_axis.offset_convention2
Found explicit loop category alias: saa for simple_array_axis
Target id: _diffrn_scan_frame.key
Target id: diffrn_scan_frame
WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods)
__dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]})
__dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]})
__dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]})
Target id: _diffrn_data_frame.detector_element_key
Target id: _diffrn_scan.number_of_detectors
Target id: simple_array_axis
WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods)
seen_sets = list()
seen_axes = list()
coupled_sets = list()
__pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.axis_set_id'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_array_structure_list_axis.axis_set_id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes:
seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1])
if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets:
seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1])
else:
coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1])
coupled_axes = list()
__pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.axis_set_id'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_array_structure_list_axis.axis_set_id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for __pi2 in __loop_range2:
if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets:
coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2])
__pyallitems = {'_axis.vector[2]', '_axis.offset[2]', '_axis.equipment_component', '_axis.rotation', '_axis.system', '_axis.key', '_axis.rotation_axis', '_axis.type', '_axis.vector[3]', '_axis.offset[3]', '_axis.offset[1]', '_axis.vector', '_axis.offset_convention2', '_axis.depends_on', '_axis.offset', '_axis.vector[1]', '_axis.equipment', '_axis.vector_convention2', '_axis.id'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_axis.id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for __pi2 in __loop_range2:
if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes:
__dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]})
__dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]})
__dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]})
__dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]})
Target id: _diffrn_scan_axis.key
Target id: _axis.vector
Target id: _axis.offset_convention2
Target id: _axis.key
Target id: _axis.vector[3]
Target id: _diffrn_detector_element.key
Target id: _axis.vector_convention2
Target id: _simple_array_axis.vector_convention2
Found explicit loop category alias: saa for simple_array_axis
Target id: _axis.vector[1]
Target id: _full_frame.frame_id
Target id: _full_frame.id
Target id: diffrn_scan_simple_frames
WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods)
__pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_scan_array_data.scan_id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1):
__dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]})
__dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]})
__dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]})
__dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]})
__dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']})
__dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]})
__dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]})
Target id: _diffrn_scan_simple.axis_id
Found explicit loop category alias: dss for diffrn_scan_simple
Target id: _diffrn_scan.number_of_scanned_axes
Found explicit loop category alias: ds for diffrn_scan
Target id: _diffrn_detector.number_of_elements
Found explicit loop category alias: dd for diffrn_detector
Target id: _axis.vector[2]
Target id: _full_frame.scan_id
Target id: array_data
WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods)
__pyallitems = {'_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.frame_id'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_diffrn_scan_simple_frames.id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for __pi2 in __loop_range2:
__dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]})
__dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]})
__dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]})
Target id: _diffrn_scan.frame_id_start
Found explicit loop category alias: ds for diffrn_scan
Target id: _array_structure_list_axis.id
Target id: simple_data_axis
Set sub_subject to diffrn_scan
Set sub_subject to full_frame
Set sub_subject to diffrn_scan_simple
WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods)
__pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_scan_array_data.scan_id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
scan_id = ciffile["_scan_array_data.scan_id"][__pi1]
one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start')
frame_key = StarList([scan_id,one_frame_id])
one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id')
maxprec = 0
__pyallitems = {'_array_structure_list.index', '_array_structure_list.array_id', '_array_structure_list.array_section_id', '_array_structure_list.id', '_array_structure_list.axis_set_id', '_array_structure_list.dimension', '_array_structure_list.direction', '_array_structure_list.precedence'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_array_structure_list.array_id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for __pi2 in __loop_range2:
if ciffile["_array_structure_list.array_id"][__pi2]==one_array:
setid = ciffile["_array_structure_list.axis_set_id"][__pi2]
precedence = ciffile["_array_structure_list.precedence"][__pi2]
maxprec = max( StarList([maxprec,precedence]))
__pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.axis_set_id'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_array_structure_list_axis.axis_set_id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range3 = range(len(ciffile[__pycitems[0]]))
for __pi3 in __loop_range3:
if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid:
__dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]})
__dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]})
__dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]})
__dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]})
__dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]})
__dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]})
All recursive calls will set allow_defaults to False
Recursion watch: call stack: ['_diffrn_data_frame.binary_id']
Aliases for _diffrn_data_frame.binary_id: []
**Now populating category diffrn_data_frame from pulled-back category ['full_frame']
Using _full_frame.id to populate _diffrn_data_frame.key
_full_frame.id: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']]
Source dataname set: {'array_id', 'detector_element_id', 'frame_id', 'id', 'scan_id', 'binary_id', 'detector_element_key'}
Target dataname set: {'array_id', 'detector_id', 'detector_element_id', 'center_fast', 'array_section_id', 'center_units', 'key', 'id', 'details', 'scan_id', 'center_slow', 'detector_element_key', 'binary_id'}
Projecting through following datanames from full_frame to diffrn_data_frame{'array_id', 'detector_element_id', 'scan_id', 'binary_id'}
_full_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1']
_full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1']
_full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1']
_full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5']
Now storing {'_diffrn_data_frame.key': [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']], '_diffrn_data_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_diffrn_data_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'], '_diffrn_data_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'], '_diffrn_data_frame.binary_id': ['1', '2', '3', '4', '5']}
Adding _diffrn_data_frame.key, found pre-existing names: []
_diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']]
_diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']]
_diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']]
Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key']}
Adding _diffrn_data_frame.array_id, found pre-existing names: ['_diffrn_data_frame.key']
_diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']]
_diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1']
Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.array_id']}
Adding _diffrn_data_frame.detector_element_id, found pre-existing names: ['_diffrn_data_frame.array_id', '_diffrn_data_frame.key']
_diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1']
_diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1']
Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.array_id', '_diffrn_data_frame.detector_element_id']}
Adding _diffrn_data_frame.scan_id, found pre-existing names: ['_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.key']
_diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1']
_diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1']
Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.array_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']}
Adding _diffrn_data_frame.binary_id, found pre-existing names: ['_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.key', '_diffrn_data_frame.scan_id']
_diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1']
_diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5']
ok
testPrintOut (TestPyCIFRW.DicStructureTestCase)
Test that a block with dictionary attached can print(out string values ... Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.array_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.binary_id']}
Fixing item order for ['_diffrn_data_frame.key']
**Tried pullbacks, obtained for diffrn_data_frame {'_diffrn_data_frame.key': [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']], '_diffrn_data_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_diffrn_data_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'], '_diffrn_data_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'], '_diffrn_data_frame.binary_id': ['1', '2', '3', '4', '5']}
Set _diffrn_data_frame.binary_id to derived value ['1', '2', '3', '4', '5']
CIF_CORE3.0.06 is a DDLm dictionary
Import mode All applied to following frames
['_reflns.limit_k_min', '_geom_torsion.atom_site_label_3', '_geom_angle.atom_site_label_3', '_cell_measurement_refln.index_l', '_atom_type.radius_bond', '_atom_site.label_component_2', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_31', '_diffrn_orient_refln.index_h', '_diffrn_reflns_transf_matrix.33', '_atom_site.label_component_6', '_atom_type_scat.cromer_mann_a4', '_geom_angle.site_symmetry_2', '_geom_bond.site_symmetry_2', '_atom_site_aniso.u_23', '_diffrn_reflns.limit_h_min', '_atom_sites_fract_transform.mat_21', '_geom_hbond.site_symmetry_d', '_atom_site.fract_x', '_atom_sites_cartn_transform.mat_23', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns_transf_matrix.12', '_atom_site.label', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_c', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.u_23_su', '_cell.angle_beta_su', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_33', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_orient_refln.angle_psi', '_atom_type.atomic_number', '_atom_site_aniso.b_13', '_atom_sites_cartn_transform.mat_31', '_display_colour.hue', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.32', '_diffrn_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_type.electron_count', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_1', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_12', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_refln.index_k', '_geom_torsion.site_symmetry_4', '_cell.angle_alpha_su', '_diffrn_refln.angle_theta', '_space_group.name_schoenflies', '_exptl_crystal_appearance.hue', '_atom_type_scat.dispersion_real_cu', '_display_colour.red', '_atom_site_aniso.u_12', '_atom_sites_fract_transform.mat_33', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_y', '_diffrn_orient_refln.angle_kappa', '_atom_site.cartn_z', '_diffrn_refln.counts_peak', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_12', '_exptl_crystal_face.index_k', '_atom_site.label_component_5', '_geom_hbond.site_symmetry_h', '_atom_sites_cartn_transform.mat_11', '_cell.angle_gamma', '_geom_torsion.site_symmetry_2', '_cell.angle_gamma_su', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.11', '_cell.length_a_su', '_diffrn_refln.angle_chi', '_geom_contact.atom_site_label_2', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_x', '_diffrn_refln.angle_psi', '_diffrn_refln.angle_phi', '_exptl_crystal_face.diffr_phi', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_33_su', '_reflns.limit_l_min', '_diffrn_reflns.limit_k_min', '_geom_angle.site_symmetry_1', '_diffrn_refln.index_k', '_reflns.limit_h_min', '_diffrn_orient_refln.index_l', '_reflns.limit_h_max', '_cell.length_c', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_0', '_geom_contact.atom_site_label_1', '_cell_measurement_refln.index_k', '_atom_site_aniso.b_23', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a3', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_22', '_cell.length_a', '_atom_site_aniso.u_22_su', '_display_colour.green', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.mat_11', '_diffrn_reflns_transf_matrix.31', '_atom_site.fract_y_su', '_atom_site_aniso.u_13_su', '_atom_site.label_component_4', '_cell.angle_alpha', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_22_su', '_atom_type.display_colour', '_atom_site_aniso.b_33_su', '_atom_site.cartn_y_su', '_diffrn_refln.counts_total', '_atom_sites_cartn_transform.vec_3', '_atom_sites_fract_transform.mat_32', '_refln.index_l', '_diffrn_orient_refln.angle_chi', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.21', '_geom_hbond.atom_site_label_a', '_diffrn_source.target', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.mat_32', '_cell_measurement_refln.index_h', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_bg_2', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_model_site.display_colour', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c1', '_atom_site.cartn_x_su', '_atom_site.fract_z', '_exptl_crystal_face.diffr_chi', '_diffrn_orient_matrix.ub_33', '_diffrn_orient_matrix.ub_21', '_geom_torsion.atom_site_label_2', '_diffrn_orient_matrix.ub_13', '_model_site.symop', '_atom_site_aniso.b_22', '_cell.length_b', '_space_group.name_h-m_ref', '_geom_angle.site_symmetry_3', '_diffrn_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.index_h', '_diffrn_orient_matrix.ub_12', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site_aniso.b_11_su', '_cell.length_c_su', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_11', '_geom_torsion.site_symmetry_1', '_atom_sites_fract_transform.vec_1', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_h_max', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.diffr_kappa', '_exptl_crystal_face.index_l', '_atom_sites_cartn_transform.mat_33', '_atom_site.cartn_z_su', '_atom_site_aniso.u_22', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_x_su', '_atom_type_scat.cromer_mann_b1', '_geom_bond.site_symmetry_1', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.b_23_su', '_geom_torsion.atom_site_label_4', '_diffrn_standard_refln.index_k', '_atom_type_scat.hi_ang_fox_c3', '_atom_type_scat.dispersion_imag_mo', '_cell.length_b_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_reflns_transf_matrix.22', '_geom_hbond.atom_site_label_h', '_reflns.limit_k_max', '_refln.index_h', '_exptl_crystal_face.diffr_psi', '_reflns.limit_l_max', '_atom_site_aniso.u_12_su', '_atom_site_aniso.b_12', '_refln.index_k', '_geom_angle.atom_site_label_1', '_atom_type.atomic_mass', '_diffrn_refln.index_l', '_atom_site_aniso.b_12_su', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.hi_ang_fox_c0']
TEMPL_ATTR1.4.08 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_attr.cif to cached dictionaries
COM_VAL1.4.05 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_enum.cif to cached dictionaries
Loopable cats:['geom_torsion', 'diffrn_standard_refln', 'audit_author', 'diffrn_radiation_wavelength', 'atom_type', 'journal_index', 'space_group_symop', 'publ_contact_author', 'diffrn_reflns_class', 'citation_author', 'valence_param', 'geom_contact', 'citation', 'geom_bond', 'diffrn_orient_refln', 'model_site', 'publ_author', 'space_group_wyckoff', 'diffrn_attenuator', 'publ_body', 'valence_ref', 'space_group_generator', 'chemical_conn_bond', 'reflns_class', 'atom_site_aniso', 'atom_type_scat', 'geom_hbond', 'audit_link', 'display_colour', 'refine_ls_class', 'atom_site', 'diffrn_refln', 'citation_editor', 'exptl_crystal_face', 'reflns_scale', 'audit_contact_author', 'chemical_conn_atom', 'diffrn_scale_group', 'geom_angle', 'refln', 'publ_manuscript_incl_extra', 'cell_measurement_refln', 'reflns_shell']
Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']}
Expansion cat/obj values: {('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su']}
Keys for categories{'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_author': [['_audit_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'space_group_symop': [['_space_group_symop.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'valence_param': [['_valence_param.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation': [['_citation.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'publ_author': [['_publ_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_body': [['_publ_body.label']], 'valence_ref': [['_valence_ref.id']], 'space_group_generator': [['_space_group_generator.key']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_link': [['_audit_link.block_code']], 'display_colour': [['_display_colour.hue']], 'refine_ls_class': [['_refine_ls_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'audit_contact_author': [['_audit_contact_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']]}
Doing full dictionary initialisation
Target id: geom_torsion
Syntax error at position 1410, line 149885 token =, value =
Surrounding text: .atom_site_label_1 = m1.label
.atom_site_label_2 *= m2.label
.atom_site_label_3 = m3.label
Syntax error in method for geom_torsion; leaving as is
("<class 'SyntaxError'>", 'SyntaxError()')
File "/<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel
meth_ast = parser.parse(drel_expr+"\n",lexer=lexer)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse
return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack
tok = call_errorfunc(self.errorfunc, errtoken, self)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc
r = errorfunc(token)
File "/<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error
raise SyntaxError
None
Target id: _cell.orthogonal_matrix
Found explicit loop category alias: c for cell
Target id: _cell.reciprocal_length_b
Target id: _display_colour.rgb
Found explicit loop category alias: c for display_colour
Target id: _cell.vector_a
Target id: _geom_hbond.distance_ha
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _cell.reciprocal_vector_c
Found explicit loop category alias: c for cell
Target id: _space_group_symop.r
Target id: _refln.b_calc
Target id: _geom_hbond.angle_dha
Found explicit loop category alias: a for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _atom_sites_fract_transform.matrix
Found explicit loop category alias: a for atom_sites_fract_transform
Target id: _atom_site.type_symbol
Target id: atom_type
WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods)
typelist = list()
__pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_1', '_atom_site.restraints', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_23_su', '_atom_site.B_iso_or_equiv', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.label_component_2', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site.label_component_4', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_y', '_atom_site.Cartn_z_su', '_atom_site.type_symbol', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.label', '_atom_site.label_component_5', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.fract_xyz', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11_su', '_atom_site.description', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.occupancy_su', '_atom_site.disorder_assembly', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11', '_atom_site.constraints', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_22_su', '_atom_site.site_symmetry_order', '_atom_site.attached_hydrogens', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.occupancy', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_atom_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile)
if type not in typelist:
typelist = drel_runtime.aug_append(typelist,type)
for type in copy(typelist):
__dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]})
__dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']})
Target id: _space_group_symop.seitz_matrix
Target id: _atom_sites_cartn_transform.mat_23
Target id: _atom_type.radius_contact
Target id: _diffrn_orient_matrix.ubij
Found explicit loop category alias: o for diffrn_orient_matrix
Target id: _diffrn_orient_refln.hkl
Found explicit loop category alias: a for diffrn_orient_refln
Target id: _cell.vector_c
Target id: _cell.convert_uiso_to_uij
Found explicit loop category alias: c for cell
Target id: _geom_hbond.distance_da
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refln.hkl
Found explicit loop category alias: r for refln
Target id: _diffrn_reflns_transf_matrix.tij
Found explicit loop category alias: t for diffrn_reflns_transf_matrix
Target id: _diffrn_reflns.limit_max
Found explicit loop category alias: t for diffrn_reflns
Target id: _atom_sites_cartn_transform.mat_31
Target id: _refln.d_spacing
Target id: _refln.intensity_calc
Target id: _cell.reciprocal_angle_alpha
Found explicit loop category alias: c for cell
Target id: _refln.b_meas
Target id: _cell.vector_b
Target id: geom_contact
WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods)
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr'])
rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for __pi2 in __loop_range2:
if ciffile["_model_site.symop"][__pi2]!='1_555':
continue
radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2])
radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2])
label = ciffile["_model_site.label"][__pi2]
__pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_space_group_symop.id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range3 = range(len(ciffile[__pycitems[0]]))
for ns in __loop_range3:
axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns])
for i in range(drel_runtime.drel_dot(-1,2),2+1,1):
for j in range(drel_runtime.drel_dot(-1,2),2+1,1):
for k in range(drel_runtime.drel_dot(-1,2),2+1,1):
tran = list( StarList([i,j,k]))
bxyz = drel_runtime.drel_add(axyz,tran)
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz)
d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1]))
if d<radb or d>radc:
continue
__dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]})
__dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]})
__dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]})
__dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]})
__dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]})
Target id: _atom_type_scat.cromer_mann_coeffs
Found explicit loop category alias: t for atom_type_scat
Target id: _atom_sites_fract_transform.vector
Found explicit loop category alias: t for atom_sites_fract_transform
Target id: _exptl_crystal.colour
Target id: geom_bond
WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods)
dmin = ciffile['_geom.bond_distance_min']
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for i in __loop_range1:
rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for j in __loop_range2:
if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]:
continue
d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j]))
if d<dmin or d>(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])):
continue
__dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]})
__dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]})
__dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]})
__dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]})
__dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]})
Target id: _atom_type.key
Target id: model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Found category used as item tag: subscribing
Set sub_subject to atom_type
WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods)
atomlist = list()
__pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_1', '_atom_site.restraints', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_23_su', '_atom_site.B_iso_or_equiv', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.label_component_2', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site.label_component_4', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_y', '_atom_site.Cartn_z_su', '_atom_site.type_symbol', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.label', '_atom_site.label_component_5', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.fract_xyz', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11_su', '_atom_site.description', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.occupancy_su', '_atom_site.disorder_assembly', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11', '_atom_site.constraints', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_22_su', '_atom_site.site_symmetry_order', '_atom_site.attached_hydrogens', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.occupancy', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_atom_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
axyz = ciffile["_atom_site.fract_xyz"][__pi1]
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz)
radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond')
radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact')
ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"])
atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0]))
molelist = list()
dmin = ciffile['_geom.bond_distance_min']
m = 0
n = 0
for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist):
if m1!=0:
continue
m = drel_runtime.aug_add(m,1)
n = drel_runtime.aug_add(n,1)
molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m]))
atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m]))
while True:
connect = "no"
for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist):
if m2!=m:
continue
for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist):
dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_space_group_symop.id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for ns in __loop_range2:
axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns])
bxyz,tran = Closest( axyz,a2,ciffile)
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz)
d = numpy.linalg.norm( numpy.subtract(cxyz,c2))
if d>dmin and d<dmax:
ls = list( [ls3[0],Symop( drel_runtime.drel_add(ns,1),tran,ciffile)])
if ls not in drel_runtime.drel_strip( molelist,0):
n = drel_runtime.aug_add(n,1)
molelist = drel_runtime.aug_append(molelist,StarList([ls,bxyz,cxyz,rb3,rc3,n,m]))
atomlist = drel_runtime.aug_remove(atomlist,StarList([ls3,a3,c3,rb3,rc3,m]))
connect = "yes"
if connect=="no":
break
for ls,ax,cx,rb,rc,n,m in copy(molelist):
__dreltarget.update({'_model_site.label':__dreltarget.get('_model_site.label',[])+[ls[0]]})
__dreltarget.update({'_model_site.symop':__dreltarget.get('_model_site.symop',[])+[ls[1]]})
__dreltarget.update({'_model_site.fract_xyz':__dreltarget.get('_model_site.fract_xyz',[])+[ax]})
__dreltarget.update({'_model_site.Cartn_xyz':__dreltarget.get('_model_site.Cartn_xyz',[])+[cx]})
__dreltarget.update({'_model_site.radius_bond':__dreltarget.get('_model_site.radius_bond',[])+[rb]})
__dreltarget.update({'_model_site.radius_contact':__dreltarget.get('_model_site.radius_contact',[])+[rc]})
__dreltarget.update({'_model_site.index':__dreltarget.get('_model_site.index',[])+[n]})
__dreltarget.update({'_model_site.mole_index':__dreltarget.get('_model_site.mole_index',[])+[m]})
Target id: _atom_type.number_in_cell
Found explicit loop category alias: t for atom_type
Target id: _cell.reciprocal_length_a
Target id: _atom_type_scat.hi_ang_fox_coeffs
Found explicit loop category alias: t for atom_type_scat
Target id: _cell.reciprocal_angle_gamma
Found explicit loop category alias: c for cell
Target id: _atom_sites_cartn_transform.mat_12
Target id: _atom_sites_cartn_transform.matrix
Target id: _atom_sites_cartn_transform.mat_11
Target id: _refine_ls.r_factor_all
Target id: _atom_site_aniso.matrix_b
Found explicit loop category alias: a for atom_site_aniso
Target id: _space_group.crystal_system
Target id: _atom_type_scat.dispersion_real
Found explicit loop category alias: q for atom_type_scat
Target id: _geom_hbond.distance_dh
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _model_site.adp_matrix_beta
Found explicit loop category alias: m for model_site
Set sub_subject to atom_site
Set sub_subject to space_group_symop
Target id: _refine_ls.f_calc_precision
Target id: _model_site.type_symbol
Target id: _cell.reciprocal_vector_b
Found explicit loop category alias: c for cell
Target id: _refln.f_calc
Target id: _cell.reciprocal_vector_a
Found explicit loop category alias: c for cell
Target id: _atom_site_aniso.type_symbol
Target id: _diffrn_reflns.limit_min
Found explicit loop category alias: t for diffrn_reflns
Target id: _geom_angle.value
Found explicit loop category alias: a for geom_angle
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _model_site.cartn_xyz
Found explicit loop category alias: m for model_site
Target id: _atom_sites_cartn_transform.mat_21
Target id: _space_group_symop.t
Target id: _reflns.limit_min
Found explicit loop category alias: t for reflns
Target id: _cell.reciprocal_angle_beta
Found explicit loop category alias: c for cell
Target id: _refln.f_meas_su
Target id: _model_site.adp_eigen_system
Target id: _model_site.radius_bond
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Target id: _atom_site.fract_xyz
Found explicit loop category alias: a for atom_site
Target id: _refln.f_squared_calc
Target id: _cell_measurement_refln.hkl
Found explicit loop category alias: c for cell_measurement_refln
Target id: _atom_sites_cartn_transform.mat_13
Target id: _refine_diff.density_rms
Target id: _refln.f_meas
Target id: _atom_sites_cartn_transform.mat_32
Target id: _exptl_crystal_face.hkl
Found explicit loop category alias: f for exptl_crystal_face
Target id: _cell.reciprocal_metric_tensor
Found explicit loop category alias: c for cell
Target id: _atom_site_aniso.matrix_u
Found explicit loop category alias: a for atom_site_aniso
Target id: _space_group.multiplicity
Target id: _cell.atomic_mass
Target id: _refln.f_complex
Found explicit loop category alias: r for refln
Found category used as item tag: subscribing
Set sub_subject to atom_type_scat
Target id: _cell.reciprocal_orthogonal_matrix
Target id: _refln.a_meas
Target id: _refln.a_calc
Target id: _space_group_symop.id
Target id: _reflns_shell.d_res_limits
Found explicit loop category alias: s for reflns_shell
Target id: _atom_sites_cartn_transform.mat_22
Target id: _atom_type_scat.dispersion_imag
Found explicit loop category alias: q for atom_type_scat
Target id: _model_site.radius_contact
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Target id: _cell.reciprocal_length_c
Target id: _exptl_crystal.density_diffrn
Target id: _atom_site.cartn_xyz
Found explicit loop category alias: a for atom_site
Target id: _geom_contact.distance
Found explicit loop category alias: c for geom_contact
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refine_diff.density_min
Target id: _refln.form_factor_table
Found explicit loop category alias: r for refln
Target id: _refln.f_squared_meas
Target id: _atom_sites_cartn_transform.mat_33
Target id: _cell.convert_uij_to_betaij
Found explicit loop category alias: c for cell
Target id: _diffrn_refln.hkl
Found explicit loop category alias: a for diffrn_refln
Target id: geom_angle
WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods)
dmin = ciffile['_geom.bond_distance_min']
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for i in __loop_range1:
rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for j in __loop_range2:
if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]:
continue
v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i])
d1 = numpy.linalg.norm( v1)
if d1<dmin or d1>(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])):
continue
rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range3 = range(len(ciffile[__pycitems[0]]))
__loop_range3 = [a for a in __loop_range3 if a > j]
for k in __loop_range3:
if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]:
continue
v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i])
d2 = numpy.linalg.norm( v2)
if d2<dmin or d2>(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])):
continue
angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2)))))
__dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]})
__dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]})
__dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]})
__dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]})
__dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]})
__dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]})
__dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]})
__dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]})
Target id: _refln.sin_theta_over_lambda
Found explicit loop category alias: r for refln
Target id: _atom_type_scat.dispersion
Found explicit loop category alias: s for atom_type_scat
Target id: _cell.metric_tensor
Found explicit loop category alias: c for cell
Target id: _atom_sites_cartn_transform.vector
Target id: _model_site.fract_xyz
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refln.f_squared_meas_su
Target id: _reflns.limit_max
Found explicit loop category alias: t for reflns
Target id: _geom_bond.distance
Found explicit loop category alias: b for geom_bond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _atom_site.site_symmetry_multiplicity
Found explicit loop category alias: a for atom_site
Target id: _refine_diff.density_max
Target id: _exptl_crystal.f_000
Target id: _space_group_symop.rt
Target id: _refln.phase_calc
Target id: _diffrn_standard_refln.hkl
Found explicit loop category alias: d for diffrn_standard_refln
Target id: _atom_site.tensor_beta
Found explicit loop category alias: a for atom_site
Target id: _cell.volume
Found explicit loop category alias: c for cell
Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"]
Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }']
Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"]
Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }']
Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"]
Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }']
Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"]
WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods)
def AtomType (s,ciffile):
m = len( s)
n = 1
if m>1 and s[1] not in '0123456789':
n = 2
if m>2 and s[2] in '+-':
n = 3
if m>3 and s[3] in '+-':
n = 4
AtomType = s[0:n]
return AtomType
WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods)
def Closest (v,w,ciffile):
d = numpy.subtract(v,w)
t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d))
Closest = list( [drel_runtime.drel_add(v,t),t])
return Closest
WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods)
def Symop (n,t,ciffile):
d = drel_runtime.drel_add(t,5)
Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2]))
return Symop
Set sub_subject to space_group_symop
WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods)
def SymEquiv (c,x,ciffile):
s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop')
SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile))
return SymEquiv
WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods)
def SymKey (s,ciffile):
if s=='.':
n = 1
else:
n = int( s[0])
SymKey = n
return SymKey
WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods)
def SeitzFromJones (j,ciffile):
joneschrs = "123456xyz/,+- "
s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64')
axis = 0
sign = 1
inum = 0
for i in range(0,numpy.subtract(len( j),1)+1,1):
c = j[i]
if c not in joneschrs:
print( 'illegal char in symmetry xyz')
if c==' ':
continue
if c==',':
axis = drel_runtime.aug_add(axis,1)
inum = 0
sign = 1
elif c=='+':
sign = drel_runtime.drel_dot(+1,1)
elif c=='-':
sign = drel_runtime.drel_dot(-1,1)
elif c=='x':
s[axis,0] = sign
elif c=='y':
s[axis,1] = sign
elif c=='z':
s[axis,2] = sign
else:
if inum==0:
m = int( c)
if inum==1 and c!='/':
print( 'illegal num in symmetry xyz')
if inum==2:
n = int( c)
if n==5:
print( 'illegal translation in symmetry xyz')
s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1]
sign = 1
inum = drel_runtime.aug_add(inum,1)
SeitzFromJones = s
return SeitzFromJones
WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods)
def SymLat (s,ciffile):
if s[0]==' ':
v = StarList([5,5,5])
else:
v = StarList([int( s[2]),int( s[3]),int( s[4])])
SymLat = numpy.subtract(v,5)
return SymLat
_chemical_formula.sum: is_value False provide_value False value 'C7 H6 O3'
_chemical_formula.weight: is_value False provide_value False value '132.07'
_cell.length_a: is_value False provide_value False value '11.520(12)'
_cell.length_b: is_value False provide_value False value '11.210(11)'
_cell.length_c: is_value False provide_value False value '4.920(5)'
_cell.angle_alpha: is_value False provide_value False value '90.00000'
_cell.angle_beta: is_value False provide_value False value '90.8331(5)'
_cell.angle_gamma: is_value False provide_value False value '90.00000'
_cell.volume: is_value False provide_value False value '635.3'
_cell.formula_units_z: is_value False provide_value False value '4'
_exptl_crystal.density_diffrn: is_value False provide_value False value '1.444'
_exptl_crystal.density_meas: is_value False provide_value False value '1.234'
_diffrn_radiation.type: is_value False provide_value False value 'Cu K\\a'
_diffrn_radiation_wavelength.id: is_value False provide_value False value ['lambda1']
_diffrn_radiation_wavelength.value: is_value False provide_value False value ['1.5418']
_atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H']
_atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0']
_atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008']
_atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24']
_atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H']
_atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0']
_atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0']
_atom_type_scat.source: is_value False provide_value False value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1']
_atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site.fract_x: is_value False provide_value False value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)']
_atom_site.fract_y: is_value False provide_value False value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)']
_atom_site.fract_z: is_value False provide_value False value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)']
ok
testPullBack (TestPyCIFRW.DicStructureTestCase)
Test construction of a category that is pulled back from other categories ... _atom_site.u_iso_or_equiv: is_value False provide_value False value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)']
_atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani']
_atom_site.occupancy: is_value False provide_value False value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']
_atom_site_aniso.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7']
_atom_site_aniso.u_11: is_value False provide_value False value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)']
_atom_site_aniso.u_22: is_value False provide_value False value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)']
_atom_site_aniso.u_33: is_value False provide_value False value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)']
_atom_site_aniso.u_12: is_value False provide_value False value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)']
_atom_site_aniso.u_13: is_value False provide_value False value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)']
_atom_site_aniso.u_23: is_value False provide_value False value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)']
_model_site.adp_eigen_system: is_value False provide_value False value ['?', '?']
_refln.index_h: is_value False provide_value False value ['0', '0', '1']
_refln.index_k: is_value False provide_value False value ['0', '1', '1']
_refln.index_l: is_value False provide_value False value ['3', '1', '1']
_refln.f_meas: is_value False provide_value False value ['26.557', '33.109', '9.008']
_chemical_formula.sum 'C7 H6 O3'
_chemical_formula.weight 132.07
_symmetry.cell_setting monoclinic
_symmetry.space_group_name_H_M P_1_21/a_1
_symmetry_space_group_name_Hall -p_2yab
loop_
_symmetry_equiv.pos_as_xyz
'+x,+y,+z'
'1/2-x,1/2+y,-z'
'-x,-y,-z'
'1/2+x,1/2-y,+z'
_cell.length_a 11.520(12)
_cell.length_b 11.210(11)
_cell.length_c 4.920(5)
_cell.angle_alpha 90.00000
_cell.angle_beta 90.8331(5)
_cell.angle_gamma 90.00000
_cell.volume 635.3
_cell.formula_units_Z 4
_exptl_crystal.density_diffrn 1.444
_exptl_crystal.density_meas 1.234
_diffrn_radiation.type 'Cu K\a'
loop_
_diffrn_radiation_wavelength.id
_diffrn_radiation_wavelength.value
lambda1 1.5418
loop_
_atom_type.symbol
_atom_type.oxidation_number
_atom_type.atomic_mass
_atom_type.number_in_cell
O 0 15.999 12
C 0 12.011 28
H 0 1.008 24
loop_
_atom_type_scat.symbol
_atom_type_scat.dispersion_real
_atom_type_scat.dispersion_imag
_atom_type_scat.source
O .047 .032 'Int Tables Vol IV Tables 2.2B and 2.3.1'
C .017 .009 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
loop_
_atom_site.label
_atom_site.fract_x
_atom_site.fract_y
_atom_site.fract_z
_atom_site.U_iso_or_equiv
_atom_site.adp_type
_atom_site.occupancy
o1 .5505(5) .6374(5) .1605(11) .035(3) Uani 1.00000
o2 .4009(5) .5162(5) .2290(11) .033(3) Uiso 1.00000
o3 .2501(5) .5707(5) .6014(13) .043(4) Uani 1.00000
c1 .4170(7) .6930(8) .4954(15) .029(4) Uani 1.00000
c2 .3145(7) .6704(8) .6425(16) .031(5) Uani 1.00000
c3 .2789(8) .7488(8) .8378(17) .040(5) Uani 1.00000
c4 .3417(9) .8529(8) .8859(18) .045(6) Uani 1.00000
c5 .4445(9) .8778(9) .7425(18) .045(6) Uani 1.00000
c6 .4797(8) .7975(8) .5487(17) .038(5) Uani 1.00000
c7 .4549(7) .6092(7) .2873(16) .029(4) Uani 1.00000
loop_
_atom_site_aniso.label
_atom_site_aniso.U_11
_atom_site_aniso.U_22
_atom_site_aniso.U_33
_atom_site_aniso.U_12
_atom_site_aniso.U_13
_atom_site_aniso.U_23
o1 .029(3) .033(3) .043(3) -.008(3) .017(2) -.007(2)
o2 .029(3) .031(3) .040(3) -.008(3) .015(2) -.010(2)
o3 .033(3) .033(4) .064(4) -.003(3) .018(3) -.007(3)
c1 .028(4) .036(5) .023(4) .000(4) .005(3) -.004(3)
c2 .027(4) .032(5) .035(5) .003(4) .003(3) -.007(3)
c3 .044(5) .041(5) .035(5) .011(5) .003(4) -.010(4)
c4 .057(6) .034(6) .045(6) .014(5) -.006(4) -.010(4)
c5 .057(6) .042(5) .035(5) .011(5) -.002(4) -.010(4)
c6 .044(5) .026(5) .044(6) .003(4) -.002(4) -.005(4)
c7 .029(4) .028(4) .031(5) .005(4) .006(3) -.002(3)
loop_
_model_site.id
_model_site.adp_eigen_system
[o1 1_555] ?
[o2 1_555] ?
loop_
_refln.index_h
_refln.index_k
_refln.index_l
_refln.F_meas
_refln.F_calc_xtal
0 0 3 26.557 23.993
0 1 1 33.109 32.058
1 1 1 9.008 6.604
CIF_CORE3.0.06 is a DDLm dictionary
Import mode All applied to following frames
['_reflns.limit_k_min', '_geom_torsion.atom_site_label_3', '_geom_angle.atom_site_label_3', '_cell_measurement_refln.index_l', '_atom_type.radius_bond', '_atom_site.label_component_2', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_31', '_diffrn_orient_refln.index_h', '_diffrn_reflns_transf_matrix.33', '_atom_site.label_component_6', '_atom_type_scat.cromer_mann_a4', '_geom_angle.site_symmetry_2', '_geom_bond.site_symmetry_2', '_atom_site_aniso.u_23', '_diffrn_reflns.limit_h_min', '_atom_sites_fract_transform.mat_21', '_geom_hbond.site_symmetry_d', '_atom_site.fract_x', '_atom_sites_cartn_transform.mat_23', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns_transf_matrix.12', '_atom_site.label', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_c', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.u_23_su', '_cell.angle_beta_su', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_33', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_orient_refln.angle_psi', '_atom_type.atomic_number', '_atom_site_aniso.b_13', '_atom_sites_cartn_transform.mat_31', '_display_colour.hue', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.32', '_diffrn_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_type.electron_count', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_1', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_12', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_refln.index_k', '_geom_torsion.site_symmetry_4', '_cell.angle_alpha_su', '_diffrn_refln.angle_theta', '_space_group.name_schoenflies', '_exptl_crystal_appearance.hue', '_atom_type_scat.dispersion_real_cu', '_display_colour.red', '_atom_site_aniso.u_12', '_atom_sites_fract_transform.mat_33', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_y', '_diffrn_orient_refln.angle_kappa', '_atom_site.cartn_z', '_diffrn_refln.counts_peak', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_12', '_exptl_crystal_face.index_k', '_atom_site.label_component_5', '_geom_hbond.site_symmetry_h', '_atom_sites_cartn_transform.mat_11', '_cell.angle_gamma', '_geom_torsion.site_symmetry_2', '_cell.angle_gamma_su', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.11', '_cell.length_a_su', '_diffrn_refln.angle_chi', '_geom_contact.atom_site_label_2', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_x', '_diffrn_refln.angle_psi', '_diffrn_refln.angle_phi', '_exptl_crystal_face.diffr_phi', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_33_su', '_reflns.limit_l_min', '_diffrn_reflns.limit_k_min', '_geom_angle.site_symmetry_1', '_diffrn_refln.index_k', '_reflns.limit_h_min', '_diffrn_orient_refln.index_l', '_reflns.limit_h_max', '_cell.length_c', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_0', '_geom_contact.atom_site_label_1', '_cell_measurement_refln.index_k', '_atom_site_aniso.b_23', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a3', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_22', '_cell.length_a', '_atom_site_aniso.u_22_su', '_display_colour.green', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.mat_11', '_diffrn_reflns_transf_matrix.31', '_atom_site.fract_y_su', '_atom_site_aniso.u_13_su', '_atom_site.label_component_4', '_cell.angle_alpha', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_22_su', '_atom_type.display_colour', '_atom_site_aniso.b_33_su', '_atom_site.cartn_y_su', '_diffrn_refln.counts_total', '_atom_sites_cartn_transform.vec_3', '_atom_sites_fract_transform.mat_32', '_refln.index_l', '_diffrn_orient_refln.angle_chi', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.21', '_geom_hbond.atom_site_label_a', '_diffrn_source.target', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.mat_32', '_cell_measurement_refln.index_h', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_bg_2', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_model_site.display_colour', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c1', '_atom_site.cartn_x_su', '_atom_site.fract_z', '_exptl_crystal_face.diffr_chi', '_diffrn_orient_matrix.ub_33', '_diffrn_orient_matrix.ub_21', '_geom_torsion.atom_site_label_2', '_diffrn_orient_matrix.ub_13', '_model_site.symop', '_atom_site_aniso.b_22', '_cell.length_b', '_space_group.name_h-m_ref', '_geom_angle.site_symmetry_3', '_diffrn_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.index_h', '_diffrn_orient_matrix.ub_12', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site_aniso.b_11_su', '_cell.length_c_su', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_11', '_geom_torsion.site_symmetry_1', '_atom_sites_fract_transform.vec_1', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_h_max', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.diffr_kappa', '_exptl_crystal_face.index_l', '_atom_sites_cartn_transform.mat_33', '_atom_site.cartn_z_su', '_atom_site_aniso.u_22', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_x_su', '_atom_type_scat.cromer_mann_b1', '_geom_bond.site_symmetry_1', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.b_23_su', '_geom_torsion.atom_site_label_4', '_diffrn_standard_refln.index_k', '_atom_type_scat.hi_ang_fox_c3', '_atom_type_scat.dispersion_imag_mo', '_cell.length_b_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_reflns_transf_matrix.22', '_geom_hbond.atom_site_label_h', '_reflns.limit_k_max', '_refln.index_h', '_exptl_crystal_face.diffr_psi', '_reflns.limit_l_max', '_atom_site_aniso.u_12_su', '_atom_site_aniso.b_12', '_refln.index_k', '_geom_angle.atom_site_label_1', '_atom_type.atomic_mass', '_diffrn_refln.index_l', '_atom_site_aniso.b_12_su', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.hi_ang_fox_c0']
TEMPL_ATTR1.4.08 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_attr.cif to cached dictionaries
COM_VAL1.4.05 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_enum.cif to cached dictionaries
Loopable cats:['geom_torsion', 'diffrn_standard_refln', 'audit_author', 'diffrn_radiation_wavelength', 'atom_type', 'journal_index', 'space_group_symop', 'publ_contact_author', 'diffrn_reflns_class', 'citation_author', 'valence_param', 'geom_contact', 'citation', 'geom_bond', 'diffrn_orient_refln', 'model_site', 'publ_author', 'space_group_wyckoff', 'diffrn_attenuator', 'publ_body', 'valence_ref', 'space_group_generator', 'chemical_conn_bond', 'reflns_class', 'atom_site_aniso', 'atom_type_scat', 'geom_hbond', 'audit_link', 'display_colour', 'refine_ls_class', 'atom_site', 'diffrn_refln', 'citation_editor', 'exptl_crystal_face', 'reflns_scale', 'audit_contact_author', 'chemical_conn_atom', 'diffrn_scale_group', 'geom_angle', 'refln', 'publ_manuscript_incl_extra', 'cell_measurement_refln', 'reflns_shell']
Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']}
Expansion cat/obj values: {('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su']}
Keys for categories{'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_author': [['_audit_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'space_group_symop': [['_space_group_symop.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'valence_param': [['_valence_param.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation': [['_citation.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'publ_author': [['_publ_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_body': [['_publ_body.label']], 'valence_ref': [['_valence_ref.id']], 'space_group_generator': [['_space_group_generator.key']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_link': [['_audit_link.block_code']], 'display_colour': [['_display_colour.hue']], 'refine_ls_class': [['_refine_ls_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'audit_contact_author': [['_audit_contact_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']]}
Doing full dictionary initialisation
Target id: geom_torsion
Syntax error at position 1410, line 155939 token =, value =
Surrounding text: .atom_site_label_1 = m1.label
.atom_site_label_2 *= m2.label
.atom_site_label_3 = m3.label
Syntax error in method for geom_torsion; leaving as is
("<class 'SyntaxError'>", 'SyntaxError()')
File "/<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel
meth_ast = parser.parse(drel_expr+"\n",lexer=lexer)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse
return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack
tok = call_errorfunc(self.errorfunc, errtoken, self)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc
r = errorfunc(token)
File "/<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error
raise SyntaxError
None
Target id: _cell.orthogonal_matrix
Found explicit loop category alias: c for cell
Target id: _cell.reciprocal_length_b
Target id: _display_colour.rgb
Found explicit loop category alias: c for display_colour
Target id: _cell.vector_a
Target id: _geom_hbond.distance_ha
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _cell.reciprocal_vector_c
Found explicit loop category alias: c for cell
Target id: _space_group_symop.r
Target id: _refln.b_calc
Target id: _geom_hbond.angle_dha
Found explicit loop category alias: a for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _atom_sites_fract_transform.matrix
Found explicit loop category alias: a for atom_sites_fract_transform
Target id: _atom_site.type_symbol
Target id: atom_type
WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods)
typelist = list()
__pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_1', '_atom_site.restraints', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_23_su', '_atom_site.B_iso_or_equiv', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.label_component_2', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site.label_component_4', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_y', '_atom_site.Cartn_z_su', '_atom_site.type_symbol', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.label', '_atom_site.label_component_5', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.fract_xyz', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11_su', '_atom_site.description', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.occupancy_su', '_atom_site.disorder_assembly', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11', '_atom_site.constraints', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_22_su', '_atom_site.site_symmetry_order', '_atom_site.attached_hydrogens', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.occupancy', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_atom_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile)
if type not in typelist:
typelist = drel_runtime.aug_append(typelist,type)
for type in copy(typelist):
__dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]})
__dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']})
Target id: _space_group_symop.seitz_matrix
Target id: _atom_sites_cartn_transform.mat_23
Target id: _atom_type.radius_contact
Target id: _diffrn_orient_matrix.ubij
Found explicit loop category alias: o for diffrn_orient_matrix
Target id: _diffrn_orient_refln.hkl
Found explicit loop category alias: a for diffrn_orient_refln
Target id: _cell.vector_c
Target id: _cell.convert_uiso_to_uij
Found explicit loop category alias: c for cell
Target id: _geom_hbond.distance_da
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refln.hkl
Found explicit loop category alias: r for refln
Target id: _diffrn_reflns_transf_matrix.tij
Found explicit loop category alias: t for diffrn_reflns_transf_matrix
Target id: _diffrn_reflns.limit_max
Found explicit loop category alias: t for diffrn_reflns
Target id: _atom_sites_cartn_transform.mat_31
Target id: _refln.d_spacing
Target id: _refln.intensity_calc
Target id: _cell.reciprocal_angle_alpha
Found explicit loop category alias: c for cell
Target id: _refln.b_meas
Target id: _cell.vector_b
Target id: geom_contact
WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods)
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr'])
rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for __pi2 in __loop_range2:
if ciffile["_model_site.symop"][__pi2]!='1_555':
continue
radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2])
radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2])
label = ciffile["_model_site.label"][__pi2]
__pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_space_group_symop.id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range3 = range(len(ciffile[__pycitems[0]]))
for ns in __loop_range3:
axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns])
for i in range(drel_runtime.drel_dot(-1,2),2+1,1):
for j in range(drel_runtime.drel_dot(-1,2),2+1,1):
for k in range(drel_runtime.drel_dot(-1,2),2+1,1):
tran = list( StarList([i,j,k]))
bxyz = drel_runtime.drel_add(axyz,tran)
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz)
d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1]))
if d<radb or d>radc:
continue
__dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]})
__dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]})
__dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]})
__dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]})
__dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]})
Target id: _atom_type_scat.cromer_mann_coeffs
Found explicit loop category alias: t for atom_type_scat
Target id: _atom_sites_fract_transform.vector
Found explicit loop category alias: t for atom_sites_fract_transform
Target id: _exptl_crystal.colour
Target id: geom_bond
WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods)
dmin = ciffile['_geom.bond_distance_min']
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for i in __loop_range1:
rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for j in __loop_range2:
if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]:
continue
d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j]))
if d<dmin or d>(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])):
continue
__dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]})
__dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]})
__dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]})
__dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]})
__dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]})
Target id: _atom_type.key
Target id: model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Found category used as item tag: subscribing
Set sub_subject to atom_type
WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods)
atomlist = list()
__pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_1', '_atom_site.restraints', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_23_su', '_atom_site.B_iso_or_equiv', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.label_component_2', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site.label_component_4', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_y', '_atom_site.Cartn_z_su', '_atom_site.type_symbol', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.label', '_atom_site.label_component_5', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.fract_xyz', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11_su', '_atom_site.description', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.occupancy_su', '_atom_site.disorder_assembly', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11', '_atom_site.constraints', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_22_su', '_atom_site.site_symmetry_order', '_atom_site.attached_hydrogens', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.occupancy', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_atom_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
axyz = ciffile["_atom_site.fract_xyz"][__pi1]
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz)
radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond')
radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact')
ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"])
atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0]))
molelist = list()
dmin = ciffile['_geom.bond_distance_min']
m = 0
n = 0
for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist):
if m1!=0:
continue
m = drel_runtime.aug_add(m,1)
n = drel_runtime.aug_add(n,1)
molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m]))
atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m]))
while True:
connect = "no"
for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist):
if m2!=m:
continue
for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist):
dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_space_group_symop.id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for ns in __loop_range2:
axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns])
bxyz,tran = Closest( axyz,a2,ciffile)
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz)
d = numpy.linalg.norm( numpy.subtract(cxyz,c2))
if d>dmin and d<dmax:
ls = list( [ls3[0],Symop( drel_runtime.drel_add(ns,1),tran,ciffile)])
if ls not in drel_runtime.drel_strip( molelist,0):
n = drel_runtime.aug_add(n,1)
molelist = drel_runtime.aug_append(molelist,StarList([ls,bxyz,cxyz,rb3,rc3,n,m]))
atomlist = drel_runtime.aug_remove(atomlist,StarList([ls3,a3,c3,rb3,rc3,m]))
connect = "yes"
if connect=="no":
break
for ls,ax,cx,rb,rc,n,m in copy(molelist):
__dreltarget.update({'_model_site.label':__dreltarget.get('_model_site.label',[])+[ls[0]]})
__dreltarget.update({'_model_site.symop':__dreltarget.get('_model_site.symop',[])+[ls[1]]})
__dreltarget.update({'_model_site.fract_xyz':__dreltarget.get('_model_site.fract_xyz',[])+[ax]})
__dreltarget.update({'_model_site.Cartn_xyz':__dreltarget.get('_model_site.Cartn_xyz',[])+[cx]})
__dreltarget.update({'_model_site.radius_bond':__dreltarget.get('_model_site.radius_bond',[])+[rb]})
__dreltarget.update({'_model_site.radius_contact':__dreltarget.get('_model_site.radius_contact',[])+[rc]})
__dreltarget.update({'_model_site.index':__dreltarget.get('_model_site.index',[])+[n]})
__dreltarget.update({'_model_site.mole_index':__dreltarget.get('_model_site.mole_index',[])+[m]})
Target id: _atom_type.number_in_cell
Found explicit loop category alias: t for atom_type
Target id: _cell.reciprocal_length_a
Target id: _atom_type_scat.hi_ang_fox_coeffs
Found explicit loop category alias: t for atom_type_scat
Target id: _cell.reciprocal_angle_gamma
Found explicit loop category alias: c for cell
Target id: _atom_sites_cartn_transform.mat_12
Target id: _atom_sites_cartn_transform.matrix
Target id: _atom_sites_cartn_transform.mat_11
Target id: _refine_ls.r_factor_all
Target id: _atom_site_aniso.matrix_b
Found explicit loop category alias: a for atom_site_aniso
Target id: _space_group.crystal_system
Target id: _atom_type_scat.dispersion_real
Found explicit loop category alias: q for atom_type_scat
Target id: _geom_hbond.distance_dh
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _model_site.adp_matrix_beta
Found explicit loop category alias: m for model_site
Set sub_subject to atom_site
Set sub_subject to space_group_symop
Target id: _refine_ls.f_calc_precision
Target id: _model_site.type_symbol
Target id: _cell.reciprocal_vector_b
Found explicit loop category alias: c for cell
Target id: _refln.f_calc
Target id: _cell.reciprocal_vector_a
Found explicit loop category alias: c for cell
Target id: _atom_site_aniso.type_symbol
Target id: _diffrn_reflns.limit_min
Found explicit loop category alias: t for diffrn_reflns
Target id: _geom_angle.value
Found explicit loop category alias: a for geom_angle
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _model_site.cartn_xyz
Found explicit loop category alias: m for model_site
Target id: _atom_sites_cartn_transform.mat_21
Target id: _space_group_symop.t
Target id: _reflns.limit_min
Found explicit loop category alias: t for reflns
Target id: _cell.reciprocal_angle_beta
Found explicit loop category alias: c for cell
Target id: _refln.f_meas_su
Target id: _model_site.adp_eigen_system
Target id: _model_site.radius_bond
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Target id: _atom_site.fract_xyz
Found explicit loop category alias: a for atom_site
Target id: _refln.f_squared_calc
Target id: _cell_measurement_refln.hkl
Found explicit loop category alias: c for cell_measurement_refln
Target id: _atom_sites_cartn_transform.mat_13
Target id: _refine_diff.density_rms
Target id: _refln.f_meas
Target id: _atom_sites_cartn_transform.mat_32
Target id: _exptl_crystal_face.hkl
Found explicit loop category alias: f for exptl_crystal_face
Target id: _cell.reciprocal_metric_tensor
Found explicit loop category alias: c for cell
Target id: _atom_site_aniso.matrix_u
Found explicit loop category alias: a for atom_site_aniso
Target id: _space_group.multiplicity
Target id: _cell.atomic_mass
Target id: _refln.f_complex
Found explicit loop category alias: r for refln
Found category used as item tag: subscribing
Set sub_subject to atom_type_scat
Target id: _cell.reciprocal_orthogonal_matrix
Target id: _refln.a_meas
Target id: _refln.a_calc
Target id: _space_group_symop.id
Target id: _reflns_shell.d_res_limits
Found explicit loop category alias: s for reflns_shell
Target id: _atom_sites_cartn_transform.mat_22
Target id: _atom_type_scat.dispersion_imag
Found explicit loop category alias: q for atom_type_scat
Target id: _model_site.radius_contact
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Target id: _cell.reciprocal_length_c
Target id: _exptl_crystal.density_diffrn
Target id: _atom_site.cartn_xyz
Found explicit loop category alias: a for atom_site
Target id: _geom_contact.distance
Found explicit loop category alias: c for geom_contact
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refine_diff.density_min
Target id: _refln.form_factor_table
Found explicit loop category alias: r for refln
Target id: _refln.f_squared_meas
Target id: _atom_sites_cartn_transform.mat_33
Target id: _cell.convert_uij_to_betaij
Found explicit loop category alias: c for cell
Target id: _diffrn_refln.hkl
Found explicit loop category alias: a for diffrn_refln
Target id: geom_angle
WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods)
dmin = ciffile['_geom.bond_distance_min']
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for i in __loop_range1:
rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for j in __loop_range2:
if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]:
continue
v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i])
d1 = numpy.linalg.norm( v1)
if d1<dmin or d1>(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])):
continue
rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range3 = range(len(ciffile[__pycitems[0]]))
__loop_range3 = [a for a in __loop_range3 if a > j]
for k in __loop_range3:
if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]:
continue
v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i])
d2 = numpy.linalg.norm( v2)
if d2<dmin or d2>(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])):
continue
angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2)))))
__dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]})
__dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]})
__dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]})
__dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]})
__dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]})
__dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]})
__dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]})
__dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]})
Target id: _refln.sin_theta_over_lambda
Found explicit loop category alias: r for refln
Target id: _atom_type_scat.dispersion
Found explicit loop category alias: s for atom_type_scat
Target id: _cell.metric_tensor
Found explicit loop category alias: c for cell
Target id: _atom_sites_cartn_transform.vector
Target id: _model_site.fract_xyz
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refln.f_squared_meas_su
Target id: _reflns.limit_max
Found explicit loop category alias: t for reflns
Target id: _geom_bond.distance
Found explicit loop category alias: b for geom_bond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _atom_site.site_symmetry_multiplicity
Found explicit loop category alias: a for atom_site
Target id: _refine_diff.density_max
Target id: _exptl_crystal.f_000
Target id: _space_group_symop.rt
Target id: _refln.phase_calc
Target id: _diffrn_standard_refln.hkl
Found explicit loop category alias: d for diffrn_standard_refln
Target id: _atom_site.tensor_beta
Found explicit loop category alias: a for atom_site
Target id: _cell.volume
Found explicit loop category alias: c for cell
Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"]
Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }']
Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"]
Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }']
Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"]
Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }']
Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"]
WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods)
def AtomType (s,ciffile):
m = len( s)
n = 1
if m>1 and s[1] not in '0123456789':
n = 2
if m>2 and s[2] in '+-':
n = 3
if m>3 and s[3] in '+-':
n = 4
AtomType = s[0:n]
return AtomType
WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods)
def Closest (v,w,ciffile):
d = numpy.subtract(v,w)
t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d))
Closest = list( [drel_runtime.drel_add(v,t),t])
return Closest
WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods)
def Symop (n,t,ciffile):
d = drel_runtime.drel_add(t,5)
Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2]))
return Symop
Set sub_subject to space_group_symop
WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods)
def SymEquiv (c,x,ciffile):
s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop')
SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile))
return SymEquiv
WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods)
def SymKey (s,ciffile):
if s=='.':
n = 1
else:
n = int( s[0])
SymKey = n
return SymKey
WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods)
def SeitzFromJones (j,ciffile):
joneschrs = "123456xyz/,+- "
s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64')
axis = 0
sign = 1
inum = 0
for i in range(0,numpy.subtract(len( j),1)+1,1):
c = j[i]
if c not in joneschrs:
print( 'illegal char in symmetry xyz')
if c==' ':
continue
if c==',':
axis = drel_runtime.aug_add(axis,1)
inum = 0
sign = 1
elif c=='+':
sign = drel_runtime.drel_dot(+1,1)
elif c=='-':
sign = drel_runtime.drel_dot(-1,1)
elif c=='x':
s[axis,0] = sign
elif c=='y':
s[axis,1] = sign
elif c=='z':
s[axis,2] = sign
else:
if inum==0:
m = int( c)
if inum==1 and c!='/':
print( 'illegal num in symmetry xyz')
if inum==2:
n = int( c)
if n==5:
print( 'illegal translation in symmetry xyz')
s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1]
sign = 1
inum = drel_runtime.aug_add(inum,1)
SeitzFromJones = s
return SeitzFromJones
WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods)
def SymLat (s,ciffile):
if s[0]==' ':
v = StarList([5,5,5])
else:
v = StarList([int( s[2]),int( s[3]),int( s[4])])
SymLat = numpy.subtract(v,5)
return SymLat
demo_dic0.1.1 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:['scan_array_data', 'diffrn_measurement', 'diffrn_scan_simple', 'diffrn_scan_frame_axis', 'array_element_size', 'goniometer_axis', 'diffrn_radiation_wavelength', 'diffrn_detector_element', 'diffrn_scan', 'diffrn_scan_frame', 'diffrn_detector', 'diffrn_detector_monolithic', 'simple_array_axis', 'detector_axis', 'array_structure', 'diffrn_refln', 'diffrn_scan_frame_monitor', 'array_structure_list_axis', 'diffrn_measurement_axis', 'array_structure_list_section', 'diffrn_detector_monolithic_element', 'diffrn_data_frame', 'full_frame', 'diffrn_scan_simple_frames', 'diffrn_scan_axis', 'array_structure_list', 'axis', 'diffrn_detector_axis', 'diffrn_radiation', 'array_data', 'array_intensities', 'simple_data_axis']
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'simple_array_axis': [['_detector_axis.id']], 'detector_axis': [['_detector_axis.id']], 'array_structure': [['_array_structure.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'full_frame': [['_full_frame.id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'array_data': [['_array_data.binary_id']], 'array_intensities': [['_array_intensities.binary_id']], 'simple_data_axis': [['_simple_data_axis.id']]}
Doing full dictionary initialisation
Target id: scan_array_data
WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods)
__pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
__dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]})
Target id: _diffrn_detector_monolithic_element.key
Target id: _scan_array_data.array_data
Found explicit loop category alias: sad for scan_array_data
Set sub_subject to diffrn_scan
Set sub_subject to diffrn_scan_frame
Set sub_subject to full_frame
Set sub_subject to array_data
Target id: _array_structure_list.id
Target id: _axis.offset
Target id: _diffrn_scan_simple_frames.id
Found explicit loop category alias: dssf for diffrn_scan_simple_frames
Target id: _diffrn_data_frame.key
Found explicit loop category alias: ddf for diffrn_data_frame
Target id: _simple_array_axis.offset_convention2
Found explicit loop category alias: saa for simple_array_axis
Target id: _diffrn_scan_frame.key
Target id: diffrn_scan_frame
WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods)
__dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]})
__dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]})
__dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]})
Target id: _diffrn_data_frame.detector_element_key
Target id: _diffrn_scan.number_of_detectors
Target id: simple_array_axis
WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods)
seen_sets = list()
seen_axes = list()
coupled_sets = list()
__pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.axis_set_id'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_array_structure_list_axis.axis_set_id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes:
seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1])
if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets:
seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1])
else:
coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1])
coupled_axes = list()
__pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.axis_set_id'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_array_structure_list_axis.axis_set_id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for __pi2 in __loop_range2:
if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets:
coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2])
__pyallitems = {'_axis.vector[2]', '_axis.offset[2]', '_axis.equipment_component', '_axis.rotation', '_axis.system', '_axis.key', '_axis.rotation_axis', '_axis.type', '_axis.vector[3]', '_axis.offset[3]', '_axis.offset[1]', '_axis.vector', '_axis.offset_convention2', '_axis.depends_on', '_axis.offset', '_axis.vector[1]', '_axis.equipment', '_axis.vector_convention2', '_axis.id'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_axis.id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for __pi2 in __loop_range2:
if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes:
__dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]})
__dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]})
__dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]})
__dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]})
Target id: _diffrn_scan_axis.key
Target id: _axis.vector
Target id: _axis.offset_convention2
Target id: _axis.key
Target id: _axis.vector[3]
Target id: _diffrn_detector_element.key
Target id: _axis.vector_convention2
Target id: _simple_array_axis.vector_convention2
Found explicit loop category alias: saa for simple_array_axis
Target id: _axis.vector[1]
Target id: _full_frame.frame_id
Target id: _full_frame.id
Target id: diffrn_scan_simple_frames
WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods)
__pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_scan_array_data.scan_id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1):
__dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]})
__dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]})
__dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]})
__dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]})
__dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']})
__dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]})
__dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]})
Target id: _diffrn_scan_simple.axis_id
Found explicit loop category alias: dss for diffrn_scan_simple
Target id: _diffrn_scan.number_of_scanned_axes
Found explicit loop category alias: ds for diffrn_scan
Target id: _diffrn_detector.number_of_elements
Found explicit loop category alias: dd for diffrn_detector
Target id: _axis.vector[2]
Target id: _full_frame.scan_id
Target id: array_data
WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods)
__pyallitems = {'_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.frame_id'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_diffrn_scan_simple_frames.id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for __pi2 in __loop_range2:
__dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]})
__dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]})
__dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]})
Target id: _diffrn_scan.frame_id_start
Found explicit loop category alias: ds for diffrn_scan
Target id: _array_structure_list_axis.id
Target id: simple_data_axis
Set sub_subject to diffrn_scan
Set sub_subject to full_frame
Set sub_subject to diffrn_scan_simple
WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods)
__pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_scan_array_data.scan_id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
scan_id = ciffile["_scan_array_data.scan_id"][__pi1]
one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start')
frame_key = StarList([scan_id,one_frame_id])
one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id')
maxprec = 0
__pyallitems = {'_array_structure_list.index', '_array_structure_list.array_id', '_array_structure_list.array_section_id', '_array_structure_list.id', '_array_structure_list.axis_set_id', '_array_structure_list.dimension', '_array_structure_list.direction', '_array_structure_list.precedence'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_array_structure_list.array_id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for __pi2 in __loop_range2:
if ciffile["_array_structure_list.array_id"][__pi2]==one_array:
setid = ciffile["_array_structure_list.axis_set_id"][__pi2]
precedence = ciffile["_array_structure_list.precedence"][__pi2]
maxprec = max( StarList([maxprec,precedence]))
__pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.axis_set_id'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_array_structure_list_axis.axis_set_id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range3 = range(len(ciffile[__pycitems[0]]))
for __pi3 in __loop_range3:
if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid:
__dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]})
__dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]})
__dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]})
__dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]})
__dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]})
__dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]})
All recursive calls will set allow_defaults to False
Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key']
Aliases for _diffrn_detector_monolithic_element.key: []
**Now constructing category diffrn_detector_monolithic_element using DDLm attributes**
_diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457']
Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id']
Aliases for _diffrn_detector_monolithic.id: []
**Now constructing category diffrn_detector_monolithic using DDLm attributes**
Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements']
Aliases for _diffrn_detector.number_of_elements: []
Executing function for _diffrn_detector.number_of_elements:
_diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457']
Function passed variables 'adscq210-sn457'
names in cat = {'_diffrn_detector_element.reference_center_units', '_diffrn_detector_element.reference_center_slow', '_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.reference_center_fast', '_diffrn_detector_element.key'}
names in cat -> ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']
_diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1']
_diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457']
Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.type', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_axes', '_diffrn_detector.id', '_diffrn_detector.diffrn_id']
_diffrn_detector.type: is_value False provide_value False value ['ADSC QUANTUM210']
_diffrn_detector.number_of_elements: is_value True provide_value False value [1]
Turning [1] into string
Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']}
Set _diffrn_detector.number_of_elements to derived value [1]
_diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457']
Source dataname set: {'make', 'layer_thickness', 'gain_setting', 'diffrn_id', 'number_of_elements', 'number_of_axes', 'id', 'description'}
Target dataname set: {'id'}
Projecting through following datanames from diffrn_detector to diffrn_detector_monolithicset()
Adding _diffrn_detector_monolithic.id, found pre-existing names: []
_diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457']
_diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457']
_diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457']
Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id']}
Fixing item order for ['_diffrn_detector_monolithic.id']
**Tried pullbacks, obtained for diffrn_detector_monolithic {'_diffrn_detector_monolithic.id': ['ADSCQ210-SN457']}
Set _diffrn_detector_monolithic.id to derived value ['ADSCQ210-SN457']
Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_element.key']
Aliases for _diffrn_detector_element.key: []
Executing function for _diffrn_detector_element.key:
_diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1']
_diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457']
Function passed variables 'element1' 'adscq210-sn457'
Adding _diffrn_detector_element.key, found pre-existing names: ['_diffrn_detector_element.detector_id', '_diffrn_detector_element.id']
_diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457']
_diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']]
Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id']}
Set _diffrn_detector_element.key to derived value [['element1', 'adscq210-sn457']]
_diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457']
Source dataname set: {'detector_id', 'reference_center_slow', 'reference_center_fast', 'key', 'id', 'reference_center_units'}
Target dataname set: {'detector_id', 'key', 'id'}
Projecting through following datanames from diffrn_detector_element to diffrn_detector_monolithic_element{'id'}
_diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']]
_diffrn_detector_element.id: is_value False provide_value False value ['ELEMENT1']
Source dataname set: {'id'}
Target dataname set: {'detector_id', 'key', 'id'}
Projecting through following datanames from diffrn_detector_monolithic to diffrn_detector_monolithic_element{'id'}
_diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457']
_diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457']
Adding _diffrn_detector_monolithic_element.key, found pre-existing names: []
_diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']]
_diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']]
_diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']]
Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key']}
Adding _diffrn_detector_monolithic_element.detector_id, found pre-existing names: ['_diffrn_detector_monolithic_element.key']
_diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']]
_diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457']
ok
testRepeatedName (TestPyCIFRW.DicStructureTestCase)
Test that a repeated object_id is handled correctly ... Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id']}
Adding _diffrn_detector_monolithic_element.id, found pre-existing names: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id']
_diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']]
_diffrn_detector_monolithic_element.id: is_value False provide_value False value ['ADSCQ210-SN457']
Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id']}
Fixing item order for ['_diffrn_detector_monolithic_element.key']
**Tried pullbacks, obtained for diffrn_detector_monolithic_element {'_diffrn_detector_monolithic_element.key': [['element1', 'adscq210-sn457']], '_diffrn_detector_monolithic_element.detector_id': ['ADSCQ210-SN457'], '_diffrn_detector_monolithic_element.id': ['ADSCQ210-SN457']}
Set _diffrn_detector_monolithic_element.key to derived value [['element1', 'adscq210-sn457']]
_diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457']
p,q = ['ADSCQ210-SN457']
[['element1', 'adscq210-sn457']]
CIF_CORE3.0.06 is a DDLm dictionary
Import mode All applied to following frames
['_reflns.limit_k_min', '_geom_torsion.atom_site_label_3', '_geom_angle.atom_site_label_3', '_cell_measurement_refln.index_l', '_atom_type.radius_bond', '_atom_site.label_component_2', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_31', '_diffrn_orient_refln.index_h', '_diffrn_reflns_transf_matrix.33', '_atom_site.label_component_6', '_atom_type_scat.cromer_mann_a4', '_geom_angle.site_symmetry_2', '_geom_bond.site_symmetry_2', '_atom_site_aniso.u_23', '_diffrn_reflns.limit_h_min', '_atom_sites_fract_transform.mat_21', '_geom_hbond.site_symmetry_d', '_atom_site.fract_x', '_atom_sites_cartn_transform.mat_23', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns_transf_matrix.12', '_atom_site.label', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_c', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.u_23_su', '_cell.angle_beta_su', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_33', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_orient_refln.angle_psi', '_atom_type.atomic_number', '_atom_site_aniso.b_13', '_atom_sites_cartn_transform.mat_31', '_display_colour.hue', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.32', '_diffrn_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_type.electron_count', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_1', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_12', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_refln.index_k', '_geom_torsion.site_symmetry_4', '_cell.angle_alpha_su', '_diffrn_refln.angle_theta', '_space_group.name_schoenflies', '_exptl_crystal_appearance.hue', '_atom_type_scat.dispersion_real_cu', '_display_colour.red', '_atom_site_aniso.u_12', '_atom_sites_fract_transform.mat_33', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_y', '_diffrn_orient_refln.angle_kappa', '_atom_site.cartn_z', '_diffrn_refln.counts_peak', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_12', '_exptl_crystal_face.index_k', '_atom_site.label_component_5', '_geom_hbond.site_symmetry_h', '_atom_sites_cartn_transform.mat_11', '_cell.angle_gamma', '_geom_torsion.site_symmetry_2', '_cell.angle_gamma_su', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.11', '_cell.length_a_su', '_diffrn_refln.angle_chi', '_geom_contact.atom_site_label_2', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_x', '_diffrn_refln.angle_psi', '_diffrn_refln.angle_phi', '_exptl_crystal_face.diffr_phi', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_33_su', '_reflns.limit_l_min', '_diffrn_reflns.limit_k_min', '_geom_angle.site_symmetry_1', '_diffrn_refln.index_k', '_reflns.limit_h_min', '_diffrn_orient_refln.index_l', '_reflns.limit_h_max', '_cell.length_c', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_0', '_geom_contact.atom_site_label_1', '_cell_measurement_refln.index_k', '_atom_site_aniso.b_23', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a3', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_22', '_cell.length_a', '_atom_site_aniso.u_22_su', '_display_colour.green', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.mat_11', '_diffrn_reflns_transf_matrix.31', '_atom_site.fract_y_su', '_atom_site_aniso.u_13_su', '_atom_site.label_component_4', '_cell.angle_alpha', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_22_su', '_atom_type.display_colour', '_atom_site_aniso.b_33_su', '_atom_site.cartn_y_su', '_diffrn_refln.counts_total', '_atom_sites_cartn_transform.vec_3', '_atom_sites_fract_transform.mat_32', '_refln.index_l', '_diffrn_orient_refln.angle_chi', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.21', '_geom_hbond.atom_site_label_a', '_diffrn_source.target', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.mat_32', '_cell_measurement_refln.index_h', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_bg_2', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_model_site.display_colour', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c1', '_atom_site.cartn_x_su', '_atom_site.fract_z', '_exptl_crystal_face.diffr_chi', '_diffrn_orient_matrix.ub_33', '_diffrn_orient_matrix.ub_21', '_geom_torsion.atom_site_label_2', '_diffrn_orient_matrix.ub_13', '_model_site.symop', '_atom_site_aniso.b_22', '_cell.length_b', '_space_group.name_h-m_ref', '_geom_angle.site_symmetry_3', '_diffrn_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.index_h', '_diffrn_orient_matrix.ub_12', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site_aniso.b_11_su', '_cell.length_c_su', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_11', '_geom_torsion.site_symmetry_1', '_atom_sites_fract_transform.vec_1', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_h_max', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.diffr_kappa', '_exptl_crystal_face.index_l', '_atom_sites_cartn_transform.mat_33', '_atom_site.cartn_z_su', '_atom_site_aniso.u_22', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_x_su', '_atom_type_scat.cromer_mann_b1', '_geom_bond.site_symmetry_1', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.b_23_su', '_geom_torsion.atom_site_label_4', '_diffrn_standard_refln.index_k', '_atom_type_scat.hi_ang_fox_c3', '_atom_type_scat.dispersion_imag_mo', '_cell.length_b_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_reflns_transf_matrix.22', '_geom_hbond.atom_site_label_h', '_reflns.limit_k_max', '_refln.index_h', '_exptl_crystal_face.diffr_psi', '_reflns.limit_l_max', '_atom_site_aniso.u_12_su', '_atom_site_aniso.b_12', '_refln.index_k', '_geom_angle.atom_site_label_1', '_atom_type.atomic_mass', '_diffrn_refln.index_l', '_atom_site_aniso.b_12_su', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.hi_ang_fox_c0']
TEMPL_ATTR1.4.08 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_attr.cif to cached dictionaries
COM_VAL1.4.05 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_enum.cif to cached dictionaries
Loopable cats:['geom_torsion', 'diffrn_standard_refln', 'audit_author', 'diffrn_radiation_wavelength', 'atom_type', 'journal_index', 'space_group_symop', 'publ_contact_author', 'diffrn_reflns_class', 'citation_author', 'valence_param', 'geom_contact', 'citation', 'geom_bond', 'diffrn_orient_refln', 'model_site', 'publ_author', 'space_group_wyckoff', 'diffrn_attenuator', 'publ_body', 'valence_ref', 'space_group_generator', 'chemical_conn_bond', 'reflns_class', 'atom_site_aniso', 'atom_type_scat', 'geom_hbond', 'audit_link', 'display_colour', 'refine_ls_class', 'atom_site', 'diffrn_refln', 'citation_editor', 'exptl_crystal_face', 'reflns_scale', 'audit_contact_author', 'chemical_conn_atom', 'diffrn_scale_group', 'geom_angle', 'refln', 'publ_manuscript_incl_extra', 'cell_measurement_refln', 'reflns_shell']
Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']}
Expansion cat/obj values: {('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su']}
Keys for categories{'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_author': [['_audit_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'space_group_symop': [['_space_group_symop.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'valence_param': [['_valence_param.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation': [['_citation.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'publ_author': [['_publ_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_body': [['_publ_body.label']], 'valence_ref': [['_valence_ref.id']], 'space_group_generator': [['_space_group_generator.key']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_link': [['_audit_link.block_code']], 'display_colour': [['_display_colour.hue']], 'refine_ls_class': [['_refine_ls_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'audit_contact_author': [['_audit_contact_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']]}
Doing full dictionary initialisation
Target id: geom_torsion
Syntax error at position 1410, line 162660 token =, value =
Surrounding text: .atom_site_label_1 = m1.label
.atom_site_label_2 *= m2.label
.atom_site_label_3 = m3.label
Syntax error in method for geom_torsion; leaving as is
("<class 'SyntaxError'>", 'SyntaxError()')
File "/<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel
meth_ast = parser.parse(drel_expr+"\n",lexer=lexer)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse
return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack
tok = call_errorfunc(self.errorfunc, errtoken, self)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc
r = errorfunc(token)
File "/<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error
raise SyntaxError
None
Target id: _cell.orthogonal_matrix
Found explicit loop category alias: c for cell
Target id: _cell.reciprocal_length_b
Target id: _display_colour.rgb
Found explicit loop category alias: c for display_colour
Target id: _cell.vector_a
Target id: _geom_hbond.distance_ha
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _cell.reciprocal_vector_c
Found explicit loop category alias: c for cell
Target id: _space_group_symop.r
Target id: _refln.b_calc
Target id: _geom_hbond.angle_dha
Found explicit loop category alias: a for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _atom_sites_fract_transform.matrix
Found explicit loop category alias: a for atom_sites_fract_transform
Target id: _atom_site.type_symbol
Target id: atom_type
WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods)
typelist = list()
__pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_1', '_atom_site.restraints', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_23_su', '_atom_site.B_iso_or_equiv', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.label_component_2', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site.label_component_4', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_y', '_atom_site.Cartn_z_su', '_atom_site.type_symbol', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.label', '_atom_site.label_component_5', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.fract_xyz', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11_su', '_atom_site.description', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.occupancy_su', '_atom_site.disorder_assembly', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11', '_atom_site.constraints', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_22_su', '_atom_site.site_symmetry_order', '_atom_site.attached_hydrogens', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.occupancy', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_atom_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile)
if type not in typelist:
typelist = drel_runtime.aug_append(typelist,type)
for type in copy(typelist):
__dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]})
__dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']})
Target id: _space_group_symop.seitz_matrix
Target id: _atom_sites_cartn_transform.mat_23
Target id: _atom_type.radius_contact
Target id: _diffrn_orient_matrix.ubij
Found explicit loop category alias: o for diffrn_orient_matrix
Target id: _diffrn_orient_refln.hkl
Found explicit loop category alias: a for diffrn_orient_refln
Target id: _cell.vector_c
Target id: _cell.convert_uiso_to_uij
Found explicit loop category alias: c for cell
Target id: _geom_hbond.distance_da
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refln.hkl
Found explicit loop category alias: r for refln
Target id: _diffrn_reflns_transf_matrix.tij
Found explicit loop category alias: t for diffrn_reflns_transf_matrix
Target id: _diffrn_reflns.limit_max
Found explicit loop category alias: t for diffrn_reflns
Target id: _atom_sites_cartn_transform.mat_31
Target id: _refln.d_spacing
Target id: _refln.intensity_calc
Target id: _cell.reciprocal_angle_alpha
Found explicit loop category alias: c for cell
Target id: _refln.b_meas
Target id: _cell.vector_b
Target id: geom_contact
WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods)
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr'])
rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for __pi2 in __loop_range2:
if ciffile["_model_site.symop"][__pi2]!='1_555':
continue
radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2])
radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2])
label = ciffile["_model_site.label"][__pi2]
__pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_space_group_symop.id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range3 = range(len(ciffile[__pycitems[0]]))
for ns in __loop_range3:
axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns])
for i in range(drel_runtime.drel_dot(-1,2),2+1,1):
for j in range(drel_runtime.drel_dot(-1,2),2+1,1):
for k in range(drel_runtime.drel_dot(-1,2),2+1,1):
tran = list( StarList([i,j,k]))
bxyz = drel_runtime.drel_add(axyz,tran)
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz)
d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1]))
if d<radb or d>radc:
continue
__dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]})
__dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]})
__dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]})
__dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]})
__dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]})
Target id: _atom_type_scat.cromer_mann_coeffs
Found explicit loop category alias: t for atom_type_scat
Target id: _atom_sites_fract_transform.vector
Found explicit loop category alias: t for atom_sites_fract_transform
Target id: _exptl_crystal.colour
Target id: geom_bond
WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods)
dmin = ciffile['_geom.bond_distance_min']
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for i in __loop_range1:
rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for j in __loop_range2:
if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]:
continue
d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j]))
if d<dmin or d>(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])):
continue
__dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]})
__dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]})
__dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]})
__dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]})
__dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]})
Target id: _atom_type.key
Target id: model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Found category used as item tag: subscribing
Set sub_subject to atom_type
WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods)
atomlist = list()
__pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_1', '_atom_site.restraints', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_23_su', '_atom_site.B_iso_or_equiv', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.label_component_2', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site.label_component_4', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_y', '_atom_site.Cartn_z_su', '_atom_site.type_symbol', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.label', '_atom_site.label_component_5', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.fract_xyz', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11_su', '_atom_site.description', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.occupancy_su', '_atom_site.disorder_assembly', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11', '_atom_site.constraints', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_22_su', '_atom_site.site_symmetry_order', '_atom_site.attached_hydrogens', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.occupancy', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_atom_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
axyz = ciffile["_atom_site.fract_xyz"][__pi1]
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz)
radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond')
radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact')
ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"])
atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0]))
molelist = list()
dmin = ciffile['_geom.bond_distance_min']
m = 0
n = 0
for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist):
if m1!=0:
continue
m = drel_runtime.aug_add(m,1)
n = drel_runtime.aug_add(n,1)
molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m]))
atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m]))
while True:
connect = "no"
for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist):
if m2!=m:
continue
for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist):
dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_space_group_symop.id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for ns in __loop_range2:
axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns])
bxyz,tran = Closest( axyz,a2,ciffile)
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz)
d = numpy.linalg.norm( numpy.subtract(cxyz,c2))
if d>dmin and d<dmax:
ls = list( [ls3[0],Symop( drel_runtime.drel_add(ns,1),tran,ciffile)])
if ls not in drel_runtime.drel_strip( molelist,0):
n = drel_runtime.aug_add(n,1)
molelist = drel_runtime.aug_append(molelist,StarList([ls,bxyz,cxyz,rb3,rc3,n,m]))
atomlist = drel_runtime.aug_remove(atomlist,StarList([ls3,a3,c3,rb3,rc3,m]))
connect = "yes"
if connect=="no":
break
for ls,ax,cx,rb,rc,n,m in copy(molelist):
__dreltarget.update({'_model_site.label':__dreltarget.get('_model_site.label',[])+[ls[0]]})
__dreltarget.update({'_model_site.symop':__dreltarget.get('_model_site.symop',[])+[ls[1]]})
__dreltarget.update({'_model_site.fract_xyz':__dreltarget.get('_model_site.fract_xyz',[])+[ax]})
__dreltarget.update({'_model_site.Cartn_xyz':__dreltarget.get('_model_site.Cartn_xyz',[])+[cx]})
__dreltarget.update({'_model_site.radius_bond':__dreltarget.get('_model_site.radius_bond',[])+[rb]})
__dreltarget.update({'_model_site.radius_contact':__dreltarget.get('_model_site.radius_contact',[])+[rc]})
__dreltarget.update({'_model_site.index':__dreltarget.get('_model_site.index',[])+[n]})
__dreltarget.update({'_model_site.mole_index':__dreltarget.get('_model_site.mole_index',[])+[m]})
Target id: _atom_type.number_in_cell
Found explicit loop category alias: t for atom_type
Target id: _cell.reciprocal_length_a
Target id: _atom_type_scat.hi_ang_fox_coeffs
Found explicit loop category alias: t for atom_type_scat
Target id: _cell.reciprocal_angle_gamma
Found explicit loop category alias: c for cell
Target id: _atom_sites_cartn_transform.mat_12
Target id: _atom_sites_cartn_transform.matrix
Target id: _atom_sites_cartn_transform.mat_11
Target id: _refine_ls.r_factor_all
Target id: _atom_site_aniso.matrix_b
Found explicit loop category alias: a for atom_site_aniso
Target id: _space_group.crystal_system
Target id: _atom_type_scat.dispersion_real
Found explicit loop category alias: q for atom_type_scat
Target id: _geom_hbond.distance_dh
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _model_site.adp_matrix_beta
Found explicit loop category alias: m for model_site
Set sub_subject to atom_site
Set sub_subject to space_group_symop
Target id: _refine_ls.f_calc_precision
Target id: _model_site.type_symbol
Target id: _cell.reciprocal_vector_b
Found explicit loop category alias: c for cell
Target id: _refln.f_calc
Target id: _cell.reciprocal_vector_a
Found explicit loop category alias: c for cell
Target id: _atom_site_aniso.type_symbol
Target id: _diffrn_reflns.limit_min
Found explicit loop category alias: t for diffrn_reflns
Target id: _geom_angle.value
Found explicit loop category alias: a for geom_angle
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _model_site.cartn_xyz
Found explicit loop category alias: m for model_site
Target id: _atom_sites_cartn_transform.mat_21
Target id: _space_group_symop.t
Target id: _reflns.limit_min
Found explicit loop category alias: t for reflns
Target id: _cell.reciprocal_angle_beta
Found explicit loop category alias: c for cell
Target id: _refln.f_meas_su
Target id: _model_site.adp_eigen_system
Target id: _model_site.radius_bond
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Target id: _atom_site.fract_xyz
Found explicit loop category alias: a for atom_site
Target id: _refln.f_squared_calc
Target id: _cell_measurement_refln.hkl
Found explicit loop category alias: c for cell_measurement_refln
Target id: _atom_sites_cartn_transform.mat_13
Target id: _refine_diff.density_rms
Target id: _refln.f_meas
Target id: _atom_sites_cartn_transform.mat_32
Target id: _exptl_crystal_face.hkl
Found explicit loop category alias: f for exptl_crystal_face
Target id: _cell.reciprocal_metric_tensor
Found explicit loop category alias: c for cell
Target id: _atom_site_aniso.matrix_u
Found explicit loop category alias: a for atom_site_aniso
Target id: _space_group.multiplicity
Target id: _cell.atomic_mass
Target id: _refln.f_complex
Found explicit loop category alias: r for refln
Found category used as item tag: subscribing
Set sub_subject to atom_type_scat
Target id: _cell.reciprocal_orthogonal_matrix
Target id: _refln.a_meas
Target id: _refln.a_calc
Target id: _space_group_symop.id
Target id: _reflns_shell.d_res_limits
Found explicit loop category alias: s for reflns_shell
Target id: _atom_sites_cartn_transform.mat_22
Target id: _atom_type_scat.dispersion_imag
Found explicit loop category alias: q for atom_type_scat
Target id: _model_site.radius_contact
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Target id: _cell.reciprocal_length_c
Target id: _exptl_crystal.density_diffrn
Target id: _atom_site.cartn_xyz
Found explicit loop category alias: a for atom_site
Target id: _geom_contact.distance
Found explicit loop category alias: c for geom_contact
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refine_diff.density_min
Target id: _refln.form_factor_table
Found explicit loop category alias: r for refln
Target id: _refln.f_squared_meas
Target id: _atom_sites_cartn_transform.mat_33
Target id: _cell.convert_uij_to_betaij
Found explicit loop category alias: c for cell
Target id: _diffrn_refln.hkl
Found explicit loop category alias: a for diffrn_refln
Target id: geom_angle
WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods)
dmin = ciffile['_geom.bond_distance_min']
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for i in __loop_range1:
rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for j in __loop_range2:
if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]:
continue
v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i])
d1 = numpy.linalg.norm( v1)
if d1<dmin or d1>(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])):
continue
rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range3 = range(len(ciffile[__pycitems[0]]))
__loop_range3 = [a for a in __loop_range3 if a > j]
for k in __loop_range3:
if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]:
continue
v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i])
d2 = numpy.linalg.norm( v2)
if d2<dmin or d2>(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])):
continue
angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2)))))
__dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]})
__dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]})
__dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]})
__dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]})
__dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]})
__dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]})
__dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]})
__dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]})
Target id: _refln.sin_theta_over_lambda
Found explicit loop category alias: r for refln
Target id: _atom_type_scat.dispersion
Found explicit loop category alias: s for atom_type_scat
Target id: _cell.metric_tensor
Found explicit loop category alias: c for cell
Target id: _atom_sites_cartn_transform.vector
Target id: _model_site.fract_xyz
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refln.f_squared_meas_su
Target id: _reflns.limit_max
Found explicit loop category alias: t for reflns
Target id: _geom_bond.distance
Found explicit loop category alias: b for geom_bond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _atom_site.site_symmetry_multiplicity
Found explicit loop category alias: a for atom_site
Target id: _refine_diff.density_max
Target id: _exptl_crystal.f_000
Target id: _space_group_symop.rt
Target id: _refln.phase_calc
Target id: _diffrn_standard_refln.hkl
Found explicit loop category alias: d for diffrn_standard_refln
Target id: _atom_site.tensor_beta
Found explicit loop category alias: a for atom_site
Target id: _cell.volume
Found explicit loop category alias: c for cell
Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"]
Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }']
Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"]
Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }']
Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"]
ok
testTextFilter (TestPyCIFRW.DicStructureTestCase)
Test construction of a block that is filtered using a text string ... Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }']
Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"]
WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods)
def AtomType (s,ciffile):
m = len( s)
n = 1
if m>1 and s[1] not in '0123456789':
n = 2
if m>2 and s[2] in '+-':
n = 3
if m>3 and s[3] in '+-':
n = 4
AtomType = s[0:n]
return AtomType
WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods)
def Closest (v,w,ciffile):
d = numpy.subtract(v,w)
t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d))
Closest = list( [drel_runtime.drel_add(v,t),t])
return Closest
WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods)
def Symop (n,t,ciffile):
d = drel_runtime.drel_add(t,5)
Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2]))
return Symop
Set sub_subject to space_group_symop
WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods)
def SymEquiv (c,x,ciffile):
s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop')
SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile))
return SymEquiv
WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods)
def SymKey (s,ciffile):
if s=='.':
n = 1
else:
n = int( s[0])
SymKey = n
return SymKey
WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods)
def SeitzFromJones (j,ciffile):
joneschrs = "123456xyz/,+- "
s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64')
axis = 0
sign = 1
inum = 0
for i in range(0,numpy.subtract(len( j),1)+1,1):
c = j[i]
if c not in joneschrs:
print( 'illegal char in symmetry xyz')
if c==' ':
continue
if c==',':
axis = drel_runtime.aug_add(axis,1)
inum = 0
sign = 1
elif c=='+':
sign = drel_runtime.drel_dot(+1,1)
elif c=='-':
sign = drel_runtime.drel_dot(-1,1)
elif c=='x':
s[axis,0] = sign
elif c=='y':
s[axis,1] = sign
elif c=='z':
s[axis,2] = sign
else:
if inum==0:
m = int( c)
if inum==1 and c!='/':
print( 'illegal num in symmetry xyz')
if inum==2:
n = int( c)
if n==5:
print( 'illegal translation in symmetry xyz')
s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1]
sign = 1
inum = drel_runtime.aug_add(inum,1)
SeitzFromJones = s
return SeitzFromJones
WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods)
def SymLat (s,ciffile):
if s[0]==' ':
v = StarList([5,5,5])
else:
v = StarList([int( s[2]),int( s[3]),int( s[4])])
SymLat = numpy.subtract(v,5)
return SymLat
CIF_CORE3.0.06 is a DDLm dictionary
Import mode All applied to following frames
['_reflns.limit_k_min', '_geom_torsion.atom_site_label_3', '_geom_angle.atom_site_label_3', '_cell_measurement_refln.index_l', '_atom_type.radius_bond', '_atom_site.label_component_2', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_31', '_diffrn_orient_refln.index_h', '_diffrn_reflns_transf_matrix.33', '_atom_site.label_component_6', '_atom_type_scat.cromer_mann_a4', '_geom_angle.site_symmetry_2', '_geom_bond.site_symmetry_2', '_atom_site_aniso.u_23', '_diffrn_reflns.limit_h_min', '_atom_sites_fract_transform.mat_21', '_geom_hbond.site_symmetry_d', '_atom_site.fract_x', '_atom_sites_cartn_transform.mat_23', '_atom_sites_fract_transform.mat_22', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns_transf_matrix.12', '_atom_site.label', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_c', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.u_23_su', '_cell.angle_beta_su', '_diffrn_refln.angle_kappa', '_atom_site_aniso.u_33', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_orient_refln.angle_psi', '_atom_type.atomic_number', '_atom_site_aniso.b_13', '_atom_sites_cartn_transform.mat_31', '_display_colour.hue', '_geom_contact.site_symmetry_2', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.32', '_diffrn_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_type.electron_count', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_1', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_12', '_atom_type.element_symbol', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_refln.index_k', '_geom_torsion.site_symmetry_4', '_cell.angle_alpha_su', '_diffrn_refln.angle_theta', '_space_group.name_schoenflies', '_exptl_crystal_appearance.hue', '_atom_type_scat.dispersion_real_cu', '_display_colour.red', '_atom_site_aniso.u_12', '_atom_sites_fract_transform.mat_33', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_y', '_diffrn_orient_refln.angle_kappa', '_atom_site.cartn_z', '_diffrn_refln.counts_peak', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_12', '_exptl_crystal_face.index_k', '_atom_site.label_component_5', '_geom_hbond.site_symmetry_h', '_atom_sites_cartn_transform.mat_11', '_cell.angle_gamma', '_geom_torsion.site_symmetry_2', '_cell.angle_gamma_su', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.11', '_cell.length_a_su', '_diffrn_refln.angle_chi', '_geom_contact.atom_site_label_2', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_x', '_diffrn_refln.angle_psi', '_diffrn_refln.angle_phi', '_exptl_crystal_face.diffr_phi', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_33_su', '_reflns.limit_l_min', '_diffrn_reflns.limit_k_min', '_geom_angle.site_symmetry_1', '_diffrn_refln.index_k', '_reflns.limit_h_min', '_diffrn_orient_refln.index_l', '_reflns.limit_h_max', '_cell.length_c', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_0', '_geom_contact.atom_site_label_1', '_cell_measurement_refln.index_k', '_atom_site_aniso.b_23', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a3', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_11_su', '_diffrn_orient_matrix.ub_22', '_cell.length_a', '_atom_site_aniso.u_22_su', '_display_colour.green', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.mat_11', '_diffrn_reflns_transf_matrix.31', '_atom_site.fract_y_su', '_atom_site_aniso.u_13_su', '_atom_site.label_component_4', '_cell.angle_alpha', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_22_su', '_atom_type.display_colour', '_atom_site_aniso.b_33_su', '_atom_site.cartn_y_su', '_diffrn_refln.counts_total', '_atom_sites_cartn_transform.vec_3', '_atom_sites_fract_transform.mat_32', '_refln.index_l', '_diffrn_orient_refln.angle_chi', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.21', '_geom_hbond.atom_site_label_a', '_diffrn_source.target', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.mat_32', '_cell_measurement_refln.index_h', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.23', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_bg_2', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_model_site.display_colour', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c1', '_atom_site.cartn_x_su', '_atom_site.fract_z', '_exptl_crystal_face.diffr_chi', '_diffrn_orient_matrix.ub_33', '_diffrn_orient_matrix.ub_21', '_geom_torsion.atom_site_label_2', '_diffrn_orient_matrix.ub_13', '_model_site.symop', '_atom_site_aniso.b_22', '_cell.length_b', '_space_group.name_h-m_ref', '_geom_angle.site_symmetry_3', '_diffrn_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.index_h', '_diffrn_orient_matrix.ub_12', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site_aniso.b_11_su', '_cell.length_c_su', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_11', '_geom_torsion.site_symmetry_1', '_atom_sites_fract_transform.vec_1', '_diffrn_standard_refln.index_h', '_diffrn_reflns.limit_h_max', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.diffr_kappa', '_exptl_crystal_face.index_l', '_atom_sites_cartn_transform.mat_33', '_atom_site.cartn_z_su', '_atom_site_aniso.u_22', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_x_su', '_atom_type_scat.cromer_mann_b1', '_geom_bond.site_symmetry_1', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.b_23_su', '_geom_torsion.atom_site_label_4', '_diffrn_standard_refln.index_k', '_atom_type_scat.hi_ang_fox_c3', '_atom_type_scat.dispersion_imag_mo', '_cell.length_b_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_reflns_transf_matrix.22', '_geom_hbond.atom_site_label_h', '_reflns.limit_k_max', '_refln.index_h', '_exptl_crystal_face.diffr_psi', '_reflns.limit_l_max', '_atom_site_aniso.u_12_su', '_atom_site_aniso.b_12', '_refln.index_k', '_geom_angle.atom_site_label_1', '_atom_type.atomic_mass', '_diffrn_refln.index_l', '_atom_site_aniso.b_12_su', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.hi_ang_fox_c0']
TEMPL_ATTR1.4.08 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_attr.cif to cached dictionaries
COM_VAL1.4.05 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:[]
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{}
Added file:///<<PKGBUILDDIR>>/dictionaries/templ_enum.cif to cached dictionaries
Loopable cats:['geom_torsion', 'diffrn_standard_refln', 'audit_author', 'diffrn_radiation_wavelength', 'atom_type', 'journal_index', 'space_group_symop', 'publ_contact_author', 'diffrn_reflns_class', 'citation_author', 'valence_param', 'geom_contact', 'citation', 'geom_bond', 'diffrn_orient_refln', 'model_site', 'publ_author', 'space_group_wyckoff', 'diffrn_attenuator', 'publ_body', 'valence_ref', 'space_group_generator', 'chemical_conn_bond', 'reflns_class', 'atom_site_aniso', 'atom_type_scat', 'geom_hbond', 'audit_link', 'display_colour', 'refine_ls_class', 'atom_site', 'diffrn_refln', 'citation_editor', 'exptl_crystal_face', 'reflns_scale', 'audit_contact_author', 'chemical_conn_atom', 'diffrn_scale_group', 'geom_angle', 'refln', 'publ_manuscript_incl_extra', 'cell_measurement_refln', 'reflns_shell']
Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']}
Expansion cat/obj values: {('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su']}
Keys for categories{'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_author': [['_audit_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'space_group_symop': [['_space_group_symop.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'valence_param': [['_valence_param.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation': [['_citation.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'publ_author': [['_publ_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_body': [['_publ_body.label']], 'valence_ref': [['_valence_ref.id']], 'space_group_generator': [['_space_group_generator.key']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'audit_link': [['_audit_link.block_code']], 'display_colour': [['_display_colour.hue']], 'refine_ls_class': [['_refine_ls_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'audit_contact_author': [['_audit_contact_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']]}
Doing full dictionary initialisation
Target id: geom_torsion
Syntax error at position 1410, line 168714 token =, value =
Surrounding text: .atom_site_label_1 = m1.label
.atom_site_label_2 *= m2.label
.atom_site_label_3 = m3.label
Syntax error in method for geom_torsion; leaving as is
("<class 'SyntaxError'>", 'SyntaxError()')
File "/<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel
meth_ast = parser.parse(drel_expr+"\n",lexer=lexer)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse
return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack
tok = call_errorfunc(self.errorfunc, errtoken, self)
File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc
r = errorfunc(token)
File "/<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error
raise SyntaxError
None
Target id: _cell.orthogonal_matrix
Found explicit loop category alias: c for cell
Target id: _cell.reciprocal_length_b
Target id: _display_colour.rgb
Found explicit loop category alias: c for display_colour
Target id: _cell.vector_a
Target id: _geom_hbond.distance_ha
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _cell.reciprocal_vector_c
Found explicit loop category alias: c for cell
Target id: _space_group_symop.r
Target id: _refln.b_calc
Target id: _geom_hbond.angle_dha
Found explicit loop category alias: a for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _atom_sites_fract_transform.matrix
Found explicit loop category alias: a for atom_sites_fract_transform
Target id: _atom_site.type_symbol
Target id: atom_type
WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods)
typelist = list()
__pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_1', '_atom_site.restraints', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_23_su', '_atom_site.B_iso_or_equiv', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.label_component_2', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site.label_component_4', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_y', '_atom_site.Cartn_z_su', '_atom_site.type_symbol', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.label', '_atom_site.label_component_5', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.fract_xyz', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11_su', '_atom_site.description', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.occupancy_su', '_atom_site.disorder_assembly', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11', '_atom_site.constraints', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_22_su', '_atom_site.site_symmetry_order', '_atom_site.attached_hydrogens', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.occupancy', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_atom_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile)
if type not in typelist:
typelist = drel_runtime.aug_append(typelist,type)
for type in copy(typelist):
__dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]})
__dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']})
Target id: _space_group_symop.seitz_matrix
Target id: _atom_sites_cartn_transform.mat_23
Target id: _atom_type.radius_contact
Target id: _diffrn_orient_matrix.ubij
Found explicit loop category alias: o for diffrn_orient_matrix
Target id: _diffrn_orient_refln.hkl
Found explicit loop category alias: a for diffrn_orient_refln
Target id: _cell.vector_c
Target id: _cell.convert_uiso_to_uij
Found explicit loop category alias: c for cell
Target id: _geom_hbond.distance_da
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refln.hkl
Found explicit loop category alias: r for refln
Target id: _diffrn_reflns_transf_matrix.tij
Found explicit loop category alias: t for diffrn_reflns_transf_matrix
Target id: _diffrn_reflns.limit_max
Found explicit loop category alias: t for diffrn_reflns
Target id: _atom_sites_cartn_transform.mat_31
Target id: _refln.d_spacing
Target id: _refln.intensity_calc
Target id: _cell.reciprocal_angle_alpha
Found explicit loop category alias: c for cell
Target id: _refln.b_meas
Target id: _cell.vector_b
Target id: geom_contact
WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods)
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr'])
rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for __pi2 in __loop_range2:
if ciffile["_model_site.symop"][__pi2]!='1_555':
continue
radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2])
radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2])
label = ciffile["_model_site.label"][__pi2]
__pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_space_group_symop.id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range3 = range(len(ciffile[__pycitems[0]]))
for ns in __loop_range3:
axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns])
for i in range(drel_runtime.drel_dot(-1,2),2+1,1):
for j in range(drel_runtime.drel_dot(-1,2),2+1,1):
for k in range(drel_runtime.drel_dot(-1,2),2+1,1):
tran = list( StarList([i,j,k]))
bxyz = drel_runtime.drel_add(axyz,tran)
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz)
d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1]))
if d<radb or d>radc:
continue
__dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]})
__dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]})
__dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]})
__dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]})
__dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]})
Target id: _atom_type_scat.cromer_mann_coeffs
Found explicit loop category alias: t for atom_type_scat
Target id: _atom_sites_fract_transform.vector
Found explicit loop category alias: t for atom_sites_fract_transform
Target id: _exptl_crystal.colour
Target id: geom_bond
WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods)
dmin = ciffile['_geom.bond_distance_min']
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for i in __loop_range1:
rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for j in __loop_range2:
if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]:
continue
d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j]))
if d<dmin or d>(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])):
continue
__dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]})
__dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]})
__dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]})
__dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]})
__dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]})
Target id: _atom_type.key
Target id: model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Found category used as item tag: subscribing
Set sub_subject to atom_type
WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods)
atomlist = list()
__pyallitems = {'_atom_site.calc_attached_atom', '_atom_site.disorder_group', '_atom_site.label_component_1', '_atom_site.restraints', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_23_su', '_atom_site.B_iso_or_equiv', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.Cartn_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.label_component_2', '_atom_site_aniso.B_12_su', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x', '_atom_site.fract_y_su', '_atom_site.label_component_4', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site.Cartn_y', '_atom_site.Cartn_z_su', '_atom_site.type_symbol', '_atom_site_aniso.B_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.label', '_atom_site.label_component_5', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.fract_xyz', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_11_su', '_atom_site.description', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.occupancy_su', '_atom_site.disorder_assembly', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_11', '_atom_site.constraints', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_22_su', '_atom_site.site_symmetry_order', '_atom_site.attached_hydrogens', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.occupancy', '_atom_site_aniso.ratio', '_atom_site.refinement_flags_adp', '_atom_site.adp_type', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_equiv_geom_mean'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_atom_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
axyz = ciffile["_atom_site.fract_xyz"][__pi1]
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz)
radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond')
radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact')
ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"])
atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0]))
molelist = list()
dmin = ciffile['_geom.bond_distance_min']
m = 0
n = 0
for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist):
if m1!=0:
continue
m = drel_runtime.aug_add(m,1)
n = drel_runtime.aug_add(n,1)
molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m]))
atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m]))
while True:
connect = "no"
for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist):
if m2!=m:
continue
for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist):
dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_space_group_symop.id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for ns in __loop_range2:
axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns])
bxyz,tran = Closest( axyz,a2,ciffile)
cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz)
d = numpy.linalg.norm( numpy.subtract(cxyz,c2))
if d>dmin and d<dmax:
ls = list( [ls3[0],Symop( drel_runtime.drel_add(ns,1),tran,ciffile)])
if ls not in drel_runtime.drel_strip( molelist,0):
n = drel_runtime.aug_add(n,1)
molelist = drel_runtime.aug_append(molelist,StarList([ls,bxyz,cxyz,rb3,rc3,n,m]))
atomlist = drel_runtime.aug_remove(atomlist,StarList([ls3,a3,c3,rb3,rc3,m]))
connect = "yes"
if connect=="no":
break
for ls,ax,cx,rb,rc,n,m in copy(molelist):
__dreltarget.update({'_model_site.label':__dreltarget.get('_model_site.label',[])+[ls[0]]})
__dreltarget.update({'_model_site.symop':__dreltarget.get('_model_site.symop',[])+[ls[1]]})
__dreltarget.update({'_model_site.fract_xyz':__dreltarget.get('_model_site.fract_xyz',[])+[ax]})
__dreltarget.update({'_model_site.Cartn_xyz':__dreltarget.get('_model_site.Cartn_xyz',[])+[cx]})
__dreltarget.update({'_model_site.radius_bond':__dreltarget.get('_model_site.radius_bond',[])+[rb]})
__dreltarget.update({'_model_site.radius_contact':__dreltarget.get('_model_site.radius_contact',[])+[rc]})
__dreltarget.update({'_model_site.index':__dreltarget.get('_model_site.index',[])+[n]})
__dreltarget.update({'_model_site.mole_index':__dreltarget.get('_model_site.mole_index',[])+[m]})
Target id: _atom_type.number_in_cell
Found explicit loop category alias: t for atom_type
Target id: _cell.reciprocal_length_a
Target id: _atom_type_scat.hi_ang_fox_coeffs
Found explicit loop category alias: t for atom_type_scat
Target id: _cell.reciprocal_angle_gamma
Found explicit loop category alias: c for cell
Target id: _atom_sites_cartn_transform.mat_12
Target id: _atom_sites_cartn_transform.matrix
Target id: _atom_sites_cartn_transform.mat_11
Target id: _refine_ls.r_factor_all
Target id: _atom_site_aniso.matrix_b
Found explicit loop category alias: a for atom_site_aniso
Target id: _space_group.crystal_system
Target id: _atom_type_scat.dispersion_real
Found explicit loop category alias: q for atom_type_scat
Target id: _geom_hbond.distance_dh
Found explicit loop category alias: g for geom_hbond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _model_site.adp_matrix_beta
Found explicit loop category alias: m for model_site
Set sub_subject to atom_site
Set sub_subject to space_group_symop
Target id: _refine_ls.f_calc_precision
Target id: _model_site.type_symbol
Target id: _cell.reciprocal_vector_b
Found explicit loop category alias: c for cell
Target id: _refln.f_calc
Target id: _cell.reciprocal_vector_a
Found explicit loop category alias: c for cell
Target id: _atom_site_aniso.type_symbol
Target id: _diffrn_reflns.limit_min
Found explicit loop category alias: t for diffrn_reflns
Target id: _geom_angle.value
Found explicit loop category alias: a for geom_angle
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _model_site.cartn_xyz
Found explicit loop category alias: m for model_site
Target id: _atom_sites_cartn_transform.mat_21
Target id: _space_group_symop.t
Target id: _reflns.limit_min
Found explicit loop category alias: t for reflns
Target id: _cell.reciprocal_angle_beta
Found explicit loop category alias: c for cell
Target id: _refln.f_meas_su
Target id: _model_site.adp_eigen_system
Target id: _model_site.radius_bond
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Target id: _atom_site.fract_xyz
Found explicit loop category alias: a for atom_site
Target id: _refln.f_squared_calc
Target id: _cell_measurement_refln.hkl
Found explicit loop category alias: c for cell_measurement_refln
Target id: _atom_sites_cartn_transform.mat_13
Target id: _refine_diff.density_rms
Target id: _refln.f_meas
Target id: _atom_sites_cartn_transform.mat_32
Target id: _exptl_crystal_face.hkl
Found explicit loop category alias: f for exptl_crystal_face
Target id: _cell.reciprocal_metric_tensor
Found explicit loop category alias: c for cell
Target id: _atom_site_aniso.matrix_u
Found explicit loop category alias: a for atom_site_aniso
Target id: _space_group.multiplicity
Target id: _cell.atomic_mass
Target id: _refln.f_complex
Found explicit loop category alias: r for refln
Found category used as item tag: subscribing
Set sub_subject to atom_type_scat
Target id: _cell.reciprocal_orthogonal_matrix
Target id: _refln.a_meas
Target id: _refln.a_calc
Target id: _space_group_symop.id
Target id: _reflns_shell.d_res_limits
Found explicit loop category alias: s for reflns_shell
Target id: _atom_sites_cartn_transform.mat_22
Target id: _atom_type_scat.dispersion_imag
Found explicit loop category alias: q for atom_type_scat
Target id: _model_site.radius_contact
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_type
Target id: _cell.reciprocal_length_c
Target id: _exptl_crystal.density_diffrn
Target id: _atom_site.cartn_xyz
Found explicit loop category alias: a for atom_site
Target id: _geom_contact.distance
Found explicit loop category alias: c for geom_contact
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refine_diff.density_min
Target id: _refln.form_factor_table
Found explicit loop category alias: r for refln
Target id: _refln.f_squared_meas
Target id: _atom_sites_cartn_transform.mat_33
Target id: _cell.convert_uij_to_betaij
Found explicit loop category alias: c for cell
Target id: _diffrn_refln.hkl
Found explicit loop category alias: a for diffrn_refln
Target id: geom_angle
WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods)
dmin = ciffile['_geom.bond_distance_min']
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for i in __loop_range1:
rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for j in __loop_range2:
if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]:
continue
v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i])
d1 = numpy.linalg.norm( v1)
if d1<dmin or d1>(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])):
continue
rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr'])
__pyallitems = {'_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.Cartn_xyz'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_model_site.label']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range3 = range(len(ciffile[__pycitems[0]]))
__loop_range3 = [a for a in __loop_range3 if a > j]
for k in __loop_range3:
if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]:
continue
v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i])
d2 = numpy.linalg.norm( v2)
if d2<dmin or d2>(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])):
continue
angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2)))))
__dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]})
__dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]})
__dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]})
__dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]})
__dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]})
__dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]})
__dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]})
__dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]})
Target id: _refln.sin_theta_over_lambda
Found explicit loop category alias: r for refln
Target id: _atom_type_scat.dispersion
Found explicit loop category alias: s for atom_type_scat
Target id: _cell.metric_tensor
Found explicit loop category alias: c for cell
Target id: _atom_sites_cartn_transform.vector
Target id: _model_site.fract_xyz
Found explicit loop category alias: m for model_site
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _refln.f_squared_meas_su
Target id: _reflns.limit_max
Found explicit loop category alias: t for reflns
Target id: _geom_bond.distance
Found explicit loop category alias: b for geom_bond
Found category used as item tag: subscribing
Set sub_subject to atom_site
Target id: _atom_site.site_symmetry_multiplicity
Found explicit loop category alias: a for atom_site
Target id: _refine_diff.density_max
Target id: _exptl_crystal.f_000
Target id: _space_group_symop.rt
Target id: _refln.phase_calc
Target id: _diffrn_standard_refln.hkl
Found explicit loop category alias: d for diffrn_standard_refln
Target id: _atom_site.tensor_beta
Found explicit loop category alias: a for atom_site
Target id: _cell.volume
Found explicit loop category alias: c for cell
Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"]
Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }']
Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"]
Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }']
Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"]
Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }']
Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"]
WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods)
def AtomType (s,ciffile):
m = len( s)
n = 1
if m>1 and s[1] not in '0123456789':
n = 2
if m>2 and s[2] in '+-':
n = 3
if m>3 and s[3] in '+-':
n = 4
AtomType = s[0:n]
return AtomType
WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods)
def Closest (v,w,ciffile):
d = numpy.subtract(v,w)
t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d))
Closest = list( [drel_runtime.drel_add(v,t),t])
return Closest
WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods)
def Symop (n,t,ciffile):
d = drel_runtime.drel_add(t,5)
Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2]))
return Symop
Set sub_subject to space_group_symop
WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods)
def SymEquiv (c,x,ciffile):
s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop')
SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile))
return SymEquiv
WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods)
def SymKey (s,ciffile):
if s=='.':
n = 1
else:
n = int( s[0])
SymKey = n
return SymKey
WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods)
def SeitzFromJones (j,ciffile):
joneschrs = "123456xyz/,+- "
s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64')
axis = 0
sign = 1
inum = 0
for i in range(0,numpy.subtract(len( j),1)+1,1):
c = j[i]
if c not in joneschrs:
print( 'illegal char in symmetry xyz')
if c==' ':
continue
if c==',':
axis = drel_runtime.aug_add(axis,1)
inum = 0
sign = 1
elif c=='+':
sign = drel_runtime.drel_dot(+1,1)
elif c=='-':
sign = drel_runtime.drel_dot(-1,1)
elif c=='x':
s[axis,0] = sign
elif c=='y':
s[axis,1] = sign
elif c=='z':
s[axis,2] = sign
else:
if inum==0:
m = int( c)
if inum==1 and c!='/':
print( 'illegal num in symmetry xyz')
if inum==2:
n = int( c)
if n==5:
print( 'illegal translation in symmetry xyz')
s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1]
sign = 1
inum = drel_runtime.aug_add(inum,1)
SeitzFromJones = s
return SeitzFromJones
WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods)
def SymLat (s,ciffile):
if s[0]==' ':
v = StarList([5,5,5])
else:
v = StarList([int( s[2]),int( s[3]),int( s[4])])
SymLat = numpy.subtract(v,5)
return SymLat
demo_dic0.1.1 is a DDLm dictionary
Import mode All applied to following frames
[]
Loopable cats:['scan_array_data', 'diffrn_measurement', 'diffrn_scan_simple', 'diffrn_scan_frame_axis', 'array_element_size', 'goniometer_axis', 'diffrn_radiation_wavelength', 'diffrn_detector_element', 'diffrn_scan', 'diffrn_scan_frame', 'diffrn_detector', 'diffrn_detector_monolithic', 'simple_array_axis', 'detector_axis', 'array_structure', 'diffrn_refln', 'diffrn_scan_frame_monitor', 'array_structure_list_axis', 'diffrn_measurement_axis', 'array_structure_list_section', 'diffrn_detector_monolithic_element', 'diffrn_data_frame', 'full_frame', 'diffrn_scan_simple_frames', 'diffrn_scan_axis', 'array_structure_list', 'axis', 'diffrn_detector_axis', 'diffrn_radiation', 'array_data', 'array_intensities', 'simple_data_axis']
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'simple_array_axis': [['_detector_axis.id']], 'detector_axis': [['_detector_axis.id']], 'array_structure': [['_array_structure.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'full_frame': [['_full_frame.id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'array_data': [['_array_data.binary_id']], 'array_intensities': [['_array_intensities.binary_id']], 'simple_data_axis': [['_simple_data_axis.id']]}
Doing full dictionary initialisation
Target id: scan_array_data
WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods)
__pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
__dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]})
Target id: _diffrn_detector_monolithic_element.key
Target id: _scan_array_data.array_data
Found explicit loop category alias: sad for scan_array_data
Set sub_subject to diffrn_scan
Set sub_subject to diffrn_scan_frame
Set sub_subject to full_frame
Set sub_subject to array_data
Target id: _array_structure_list.id
Target id: _axis.offset
Target id: _diffrn_scan_simple_frames.id
Found explicit loop category alias: dssf for diffrn_scan_simple_frames
Target id: _diffrn_data_frame.key
Found explicit loop category alias: ddf for diffrn_data_frame
Target id: _simple_array_axis.offset_convention2
Found explicit loop category alias: saa for simple_array_axis
Target id: _diffrn_scan_frame.key
Target id: diffrn_scan_frame
WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods)
__dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]})
__dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]})
__dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]})
Target id: _diffrn_data_frame.detector_element_key
Target id: _diffrn_scan.number_of_detectors
Target id: simple_array_axis
WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods)
seen_sets = list()
seen_axes = list()
coupled_sets = list()
__pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.axis_set_id'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_array_structure_list_axis.axis_set_id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes:
seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1])
if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets:
seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1])
else:
coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1])
coupled_axes = list()
__pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.axis_set_id'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_array_structure_list_axis.axis_set_id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for __pi2 in __loop_range2:
if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets:
coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2])
__pyallitems = {'_axis.vector[2]', '_axis.offset[2]', '_axis.equipment_component', '_axis.rotation', '_axis.system', '_axis.key', '_axis.rotation_axis', '_axis.type', '_axis.vector[3]', '_axis.offset[3]', '_axis.offset[1]', '_axis.vector', '_axis.offset_convention2', '_axis.depends_on', '_axis.offset', '_axis.vector[1]', '_axis.equipment', '_axis.vector_convention2', '_axis.id'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_axis.id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for __pi2 in __loop_range2:
if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes:
__dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]})
__dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]})
__dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]})
__dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]})
Target id: _diffrn_scan_axis.key
Target id: _axis.vector
Target id: _axis.offset_convention2
Target id: _axis.key
Target id: _axis.vector[3]
Target id: _diffrn_detector_element.key
Target id: _axis.vector_convention2
Target id: _simple_array_axis.vector_convention2
Found explicit loop category alias: saa for simple_array_axis
Target id: _axis.vector[1]
Target id: _full_frame.frame_id
Target id: _full_frame.id
Target id: diffrn_scan_simple_frames
WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods)
__pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_scan_array_data.scan_id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1):
__dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]})
__dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]})
__dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]})
__dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]})
__dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']})
__dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]})
__dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]})
Target id: _diffrn_scan_simple.axis_id
Found explicit loop category alias: dss for diffrn_scan_simple
Target id: _diffrn_scan.number_of_scanned_axes
Found explicit loop category alias: ds for diffrn_scan
Target id: _diffrn_detector.number_of_elements
Found explicit loop category alias: dd for diffrn_detector
Target id: _axis.vector[2]
Target id: _full_frame.scan_id
Target id: array_data
WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods)
__pyallitems = {'_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.frame_id'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_diffrn_scan_simple_frames.id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for __pi2 in __loop_range2:
__dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]})
__dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]})
__dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]})
Target id: _diffrn_scan.frame_id_start
Found explicit loop category alias: ds for diffrn_scan
Target id: _array_structure_list_axis.id
Target id: simple_data_axis
Set sub_subject to diffrn_scan
Set sub_subject to full_frame
Set sub_subject to diffrn_scan_simple
WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods)
__pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_scan_array_data.scan_id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range1 = range(len(ciffile[__pycitems[0]]))
for __pi1 in __loop_range1:
scan_id = ciffile["_scan_array_data.scan_id"][__pi1]
one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start')
frame_key = StarList([scan_id,one_frame_id])
one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id')
maxprec = 0
__pyallitems = {'_array_structure_list.index', '_array_structure_list.array_id', '_array_structure_list.array_section_id', '_array_structure_list.id', '_array_structure_list.axis_set_id', '_array_structure_list.dimension', '_array_structure_list.direction', '_array_structure_list.precedence'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_array_structure_list.array_id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range2 = range(len(ciffile[__pycitems[0]]))
for __pi2 in __loop_range2:
if ciffile["_array_structure_list.array_id"][__pi2]==one_array:
setid = ciffile["_array_structure_list.axis_set_id"][__pi2]
precedence = ciffile["_array_structure_list.precedence"][__pi2]
maxprec = max( StarList([maxprec,precedence]))
__pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.axis_set_id'}
print('names in cat = %s' % repr(__pyallitems))
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('names in cat -> %s' % repr(__pycitems))
if len(__pycitems)==0:
__pydummy = ciffile['_array_structure_list_axis.axis_set_id']
__pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)]
print('After category creation, names in cat ->' + repr(__pycitems))
__loop_range3 = range(len(ciffile[__pycitems[0]]))
for __pi3 in __loop_range3:
if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid:
__dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]})
__dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]})
__dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]})
__dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]})
__dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]})
__dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]})
All recursive calls will set allow_defaults to False
Recursion watch: call stack: ['_detector_axis.id']
Aliases for _detector_axis.id: []
**Now constructing category detector_axis using DDLm attributes**
_axis.equipment: is_value False provide_value False value ['goniometer', 'source', 'gravity', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector']
Recursion watch: call stack: ['_detector_axis.id', '_axis.key']
Aliases for _axis.key: []
Executing function for _axis.key:
_axis.id: is_value False provide_value True value ['GONIOMETER_PHI', 'SOURCE', 'GRAVITY', 'DETECTOR_Z', 'DETECTOR_Y', 'DETECTOR_X', 'DETECTOR_PITCH', 'ELEMENT_X', 'ELEMENT_Y']
_axis.equipment: is_value False provide_value True value ['goniometer', 'source', 'gravity', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector']
Function passed variables 'goniometer_phi' 'goniometer'
Function passed variables 'source' 'source'
Function passed variables 'gravity' 'gravity'
Function passed variables 'detector_z' 'detector'
Function passed variables 'detector_y' 'detector'
Function passed variables 'detector_x' 'detector'
Function passed variables 'detector_pitch' 'detector'
Function passed variables 'element_x' 'detector'
Function passed variables 'element_y' 'detector'
Adding _axis.key, found pre-existing names: ['_axis.equipment', '_axis.id', '_axis.type', '_axis.depends_on', '_axis.vector[3]', '_axis.offset[1]', '_axis.vector[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.vector[2]']
_axis.equipment: is_value False provide_value False value ['goniometer', 'source', 'gravity', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector']
_axis.key: is_value False provide_value False value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']]
Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']}
Set _axis.key to derived value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']]
Source dataname set: {'vector_3', 'rotation', 'offset_3', 'rotation_axis', 'vector_convention2', 'equipment_component', 'offset', 'id', 'offset_2', 'depends_on', 'equipment', 'vector_2', 'vector', 'type', 'system', 'key', 'vector_1', 'offset_1', 'offset_convention2'}
Target dataname set: {'vector', 'type', 'vector_convention2', 'offset', 'id'}
Projecting through following datanames from axis to detector_axis{'vector', 'type', 'vector_convention2', 'offset'}
_axis.key: is_value False provide_value False value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']]
Recursion watch: call stack: ['_detector_axis.id', '_axis.vector']
Aliases for _axis.vector: []
Executing function for _axis.vector:
_axis.vector[1]: is_value False provide_value True value ['1', '0', '0', '0', '0', '1', '0', '1', '0']
_axis.vector[2]: is_value False provide_value True value ['0', '0', '-1', '0', '1', '0', '1', '0', '1']
_axis.vector[3]: is_value False provide_value True value ['0', '1', '0', '-1', '0', '0', '0', '0', '0']
Function passed variables 1.0 0.0 0.0
Function passed variables 0.0 0.0 1.0
Function passed variables 0.0 -1.0 0.0
Function passed variables 0.0 0.0 -1.0
Function passed variables 0.0 1.0 0.0
Function passed variables 1.0 0.0 0.0
Function passed variables 0.0 1.0 0.0
Function passed variables 1.0 0.0 0.0
Function passed variables 0.0 1.0 0.0
Adding _axis.vector, found pre-existing names: ['_axis.equipment', '_axis.id', '_axis.type', '_axis.depends_on', '_axis.key', '_axis.vector[3]', '_axis.offset[1]', '_axis.vector[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.vector[2]']
_axis.equipment: is_value False provide_value False value ['goniometer', 'source', 'gravity', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector']
_axis.vector: is_value False provide_value False value [[1.0, 0.0, 0.0], [0.0, 0.0, 1.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]]
Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']}
Set _axis.vector to derived value [[1.0, 0.0, 0.0], [0.0, 0.0, 1.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]]
_axis.key: is_value False provide_value False value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']]
_axis.type: is_value False provide_value False value ['rotation', 'general', 'general', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation']
_axis.key: is_value False provide_value False value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']]
Recursion watch: call stack: ['_detector_axis.id', '_axis.vector_convention2']
Aliases for _axis.vector_convention2: []
Executing function for _axis.vector_convention2:
_axis.vector: is_value False provide_value True value [[1.0, 0.0, 0.0], [0.0, 0.0, 1.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]]
Function passed variables array([1., 0., 0.])
Multiply -1 and 1
Multiply -1 and 1
Multiply array([1., 0., 0.]) and array([[-1, 0, 0],
[ 0, 1, 0],
[ 0, 0, -1]])
Function passed variables array([0., 0., 1.])
Multiply -1 and 1
Multiply -1 and 1
Multiply array([0., 0., 1.]) and array([[-1, 0, 0],
[ 0, 1, 0],
[ 0, 0, -1]])
Function passed variables array([ 0., -1., 0.])
Multiply -1 and 1
Multiply -1 and 1
Multiply array([ 0., -1., 0.]) and array([[-1, 0, 0],
[ 0, 1, 0],
[ 0, 0, -1]])
Function passed variables array([ 0., 0., -1.])
Multiply -1 and 1
Multiply -1 and 1
Multiply array([ 0., 0., -1.]) and array([[-1, 0, 0],
[ 0, 1, 0],
[ 0, 0, -1]])
Function passed variables array([0., 1., 0.])
Multiply -1 and 1
Multiply -1 and 1
Multiply array([0., 1., 0.]) and array([[-1, 0, 0],
[ 0, 1, 0],
[ 0, 0, -1]])
Function passed variables array([1., 0., 0.])
Multiply -1 and 1
Multiply -1 and 1
Multiply array([1., 0., 0.]) and array([[-1, 0, 0],
[ 0, 1, 0],
[ 0, 0, -1]])
Function passed variables array([0., 1., 0.])
Multiply -1 and 1
Multiply -1 and 1
Multiply array([0., 1., 0.]) and array([[-1, 0, 0],
[ 0, 1, 0],
[ 0, 0, -1]])
Function passed variables array([1., 0., 0.])
Multiply -1 and 1
Multiply -1 and 1
Multiply array([1., 0., 0.]) and array([[-1, 0, 0],
[ 0, 1, 0],
[ 0, 0, -1]])
Function passed variables array([0., 1., 0.])
Multiply -1 and 1
Multiply -1 and 1
Multiply array([0., 1., 0.]) and array([[-1, 0, 0],
[ 0, 1, 0],
[ 0, 0, -1]])
Adding _axis.vector_convention2, found pre-existing names: ['_axis.equipment', '_axis.id', '_axis.type', '_axis.depends_on', '_axis.vector', '_axis.key', '_axis.vector[3]', '_axis.offset[1]', '_axis.vector[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.vector[2]']
_axis.equipment: is_value False provide_value False value ['goniometer', 'source', 'gravity', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector']
_axis.vector_convention2: is_value False provide_value False value [[-1.0, 0.0, 0.0], [0.0, 0.0, -1.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0]]
Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']}
Set _axis.vector_convention2 to derived value [[-1.0, 0.0, 0.0], [0.0, 0.0, -1.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0]]
_axis.key: is_value False provide_value False value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']]
Recursion watch: call stack: ['_detector_axis.id', '_axis.offset']
Aliases for _axis.offset: []
Executing function for _axis.offset:
_axis.offset[1]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '-105.108', '0']
_axis.offset[2]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '107.865', '0']
_axis.offset[3]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '0', '0']
Function passed variables 0.0 0.0 0.0
Function passed variables 0.0 0.0 0.0
Function passed variables 0.0 0.0 0.0
Function passed variables 0.0 0.0 0.0
Function passed variables 0.0 0.0 0.0
Function passed variables 0.0 0.0 0.0
Function passed variables 0.0 0.0 0.0
Function passed variables -105.108 107.865 0.0
Function passed variables 0.0 0.0 0.0
Adding _axis.offset, found pre-existing names: ['_axis.equipment', '_axis.id', '_axis.type', '_axis.depends_on', '_axis.vector', '_axis.key', '_axis.vector[3]', '_axis.offset[1]', '_axis.vector_convention2', '_axis.vector[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.vector[2]']
_axis.equipment: is_value False provide_value False value ['goniometer', 'source', 'gravity', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector']
_axis.offset: is_value False provide_value False value [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-105.108, 107.865, 0.0], [0.0, 0.0, 0.0]]
Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']}
Set _axis.offset to derived value [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-105.108, 107.865, 0.0], [0.0, 0.0, 0.0]]
Adding _detector_axis.id, found pre-existing names: []
_detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']]
_detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']]
_detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']]
Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id']}
Adding _detector_axis.vector, found pre-existing names: ['_detector_axis.id']
_detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']]
_detector_axis.vector: is_value False provide_value False value [[0.0, 0.0, -1.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]]
Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id', '_detector_axis.vector']}
Adding _detector_axis.type, found pre-existing names: ['_detector_axis.id', '_detector_axis.vector']
_detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']]
_detector_axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation']
Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id', '_detector_axis.vector', '_detector_axis.type']}
Adding _detector_axis.vector_convention2, found pre-existing names: ['_detector_axis.id', '_detector_axis.vector', '_detector_axis.type']
_detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']]
_detector_axis.vector_convention2: is_value False provide_value False value [[0.0, 0.0, 1.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0]]
ok
testAllChildren (TestPyCIFRW.DictTestCase)
Test that we can pick up all children ... ok
testCategoryRename (TestPyCIFRW.DictTestCase)
Test that renaming a category works correctly ... Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id', '_detector_axis.vector', '_detector_axis.type', '_detector_axis.vector_convention2']}
Adding _detector_axis.offset, found pre-existing names: ['_detector_axis.id', '_detector_axis.vector', '_detector_axis.type', '_detector_axis.vector_convention2']
_detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']]
_detector_axis.offset: is_value False provide_value False value [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-105.108, 107.865, 0.0], [0.0, 0.0, 0.0]]
Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id', '_detector_axis.vector', '_detector_axis.type', '_detector_axis.vector_convention2', '_detector_axis.offset']}
Fixing item order for ['_detector_axis.id']
**Tried pullbacks, obtained for detector_axis {'_detector_axis.id': [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']], '_detector_axis.vector': [[0.0, 0.0, -1.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]], '_detector_axis.type': ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'], '_detector_axis.vector_convention2': [[0.0, 0.0, 1.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0]], '_detector_axis.offset': [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-105.108, 107.865, 0.0], [0.0, 0.0, 0.0]]}
Set _detector_axis.id to derived value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']]
q is [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']]
DDL_DIC3.11.05 is a DDLm dictionary
Loopable cats:['dictionary_audit', 'description_example', 'enumeration_set', 'dictionary_xref', 'alias', 'method', 'dictionary_valid', 'category_key', 'enumeration_default']
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']]}
DDL_DIC3.11.05 is a DDLm dictionary
ok
testChangeCategoryCategory (TestPyCIFRW.DictTestCase)
Test that changing a category's category works ... ok
testChangeItemCategory (TestPyCIFRW.DictTestCase)
Test that changing an item's category works ... ok
testChangeName (TestPyCIFRW.DictTestCase)
Test that changing the object_id works ... ok
testDanglerChildren (TestPyCIFRW.DictTestCase)
Test that danglers are found when outputting ... ok
testDanglers (TestPyCIFRW.DictTestCase)
Test that we correctly locate missing categories ... ok
testDeleteCategory (TestPyCIFRW.DictTestCase)
test that we can delete whole categories ... ok
testDeleteDefinition (TestPyCIFRW.DictTestCase)
Test that we can delete a definition ... ok
testFunnyLayout (TestPyCIFRW.DictTestCase)
Test that having some of the data block at the end is OK ... Loopable cats:['dictionary_audit', 'description_example', 'enumeration_set', 'dictionary_xref', 'alias', 'method', 'dictionary_valid', 'category_key', 'enumeration_default']
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']]}
DDL_DIC3.11.05 is a DDLm dictionary
Loopable cats:['dictionary_audit', 'description_example', 'enumeration_set', 'dictionary_xref', 'alias', 'method', 'dictionary_valid', 'category_key', 'enumeration_default']
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']]}
DDL_DIC3.11.05 is a DDLm dictionary
Loopable cats:['dictionary_audit', 'description_example', 'enumeration_set', 'dictionary_xref', 'alias', 'method', 'dictionary_valid', 'category_key', 'enumeration_default']
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']]}
DDL_DIC3.11.05 is a DDLm dictionary
Loopable cats:['dictionary_audit', 'description_example', 'enumeration_set', 'dictionary_xref', 'alias', 'method', 'dictionary_valid', 'category_key', 'enumeration_default']
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']]}
DDL_DIC3.11.05 is a DDLm dictionary
Loopable cats:['dictionary_audit', 'description_example', 'enumeration_set', 'dictionary_xref', 'alias', 'method', 'dictionary_valid', 'category_key', 'enumeration_default']
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']]}
New name: _external_cat.junkjunk
New name: _some_other_cat.more_junk
Final block order: ['ddl_dic', 'attributes', 'alias', 'alias.definition_id', 'alias.deprecation_date', 'alias.dictionary_uri', 'category', 'category.key_id', 'category_key', 'category_key.name', 'definition', 'definition.class', 'definition.id', 'definition.scope', 'definition.update', 'definition.xref_code', 'description', 'description.common', 'description.key_words', 'description.text', 'description_example', 'description_example.case', 'description_example.detail', 'dictionary', 'dictionary.class', 'dictionary.date', 'dictionary.ddl_conformance', 'dictionary.namespace', 'dictionary.title', 'dictionary.uri', 'dictionary.version', 'dictionary_audit', 'dictionary_audit.date', 'dictionary_audit.revision', 'dictionary_audit.version', 'dictionary_valid', 'dictionary_valid.application', 'dictionary_valid.attributes', 'dictionary_valid.option', 'dictionary_valid.scope', 'dictionary_xref', 'dictionary_xref.code', 'dictionary_xref.date', 'dictionary_xref.format', 'dictionary_xref.name', 'dictionary_xref.uri', 'enumeration', 'enumeration.def_index_id', 'enumeration.default', 'enumeration.mandatory', 'enumeration.range', 'enumeration_default', 'enumeration_default.index', 'enumeration_default.value', 'enumeration_set', 'enumeration_set.detail', 'enumeration_set.state', 'enumeration_set.table_id', 'enumeration_set.xref_code', 'enumeration_set.xref_dictionary', 'import', 'import.file_id', 'import.frame_id', 'import.get', 'import.if_dupl', 'import.if_miss', 'import.mode', 'loop', 'loop.level', 'method', 'method.expression', 'method.purpose', 'name', 'name.category_id', 'name.linked_item_id', 'name.object_id', 'type', 'type.container', 'type.contents', 'type.dimension', 'type.purpose', 'type.source', 'units', 'units.code', 'some_other_cat', '_some_other_cat.more_junk', '_external_cat.junkjunk']
DDL_DIC3.11.05 is a DDLm dictionary
Loopable cats:['dictionary_audit', 'description_example', 'enumeration_set', 'dictionary_xref', 'alias', 'method', 'dictionary_valid', 'category_key', 'enumeration_default']
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']]}
DDL_DIC3.11.05 is a DDLm dictionary
Loopable cats:['dictionary_audit', 'description_example', 'enumeration_set', 'dictionary_xref', 'alias', 'method', 'dictionary_valid', 'category_key', 'enumeration_default']
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']]}
DDL_DIC3.11.05 is a DDLm dictionary
Loopable cats:['dictionary_audit', 'description_example', 'enumeration_set', 'dictionary_xref', 'alias', 'method', 'dictionary_valid', 'category_key', 'enumeration_default']
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']]}
DDL_DIC3.11.05 is a DDLm dictionary
Loopable cats:['dictionary_audit', 'description_example', 'enumeration_set', 'dictionary_xref', 'alias', 'method', 'dictionary_valid', 'category_key', 'enumeration_default']
Expansion list:{}
Expansion cat/obj values: {}
ok
testNewCategory (TestPyCIFRW.DictTestCase)
Test that we can add a new category ... ok
testNewDanglerCat (TestPyCIFRW.DictTestCase)
Test that we can add a new category with external parent ... ok
testNewDanglerDef (TestPyCIFRW.DictTestCase)
Test that we can add a new definition with external category ... ok
testNewDefinition (TestPyCIFRW.DictTestCase)
Test that we can add a new definition ... ok
testSemanticChildren (TestPyCIFRW.DictTestCase)
Test that we can obtain the semantic children of a category ... ok
testWriteDic (TestPyCIFRW.DictTestCase)
Test that we can write a dictionary after adding a category ... ok
testdot (TestPyCIFRW.DictTestCase)
Make sure a single dot is skipped ... Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']]}
DDL_DIC3.11.08 is a DDLm dictionary
Loopable cats:['dictionary_audit', 'description_example', 'enumeration_set', 'dictionary_xref', 'alias', 'method', 'dictionary_valid', 'category_key', 'enumeration_default']
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']]}
DDL_DIC3.11.05 is a DDLm dictionary
Loopable cats:['dictionary_audit', 'description_example', 'enumeration_set', 'dictionary_xref', 'alias', 'method', 'dictionary_valid', 'category_key', 'enumeration_default']
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']]}
DDL_DIC3.11.05 is a DDLm dictionary
Loopable cats:['dictionary_audit', 'description_example', 'enumeration_set', 'dictionary_xref', 'alias', 'method', 'dictionary_valid', 'category_key', 'enumeration_default']
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']]}
DDL_DIC3.11.05 is a DDLm dictionary
Loopable cats:['dictionary_audit', 'description_example', 'enumeration_set', 'dictionary_xref', 'alias', 'method', 'dictionary_valid', 'category_key', 'enumeration_default']
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']]}
New name: _external_cat.junkjunk
DDL_DIC3.11.05 is a DDLm dictionary
Loopable cats:['dictionary_audit', 'description_example', 'enumeration_set', 'dictionary_xref', 'alias', 'method', 'dictionary_valid', 'category_key', 'enumeration_default']
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']]}
New name: _description.junkjunk
Real name for new definition is _description.junkjunk
DDL_DIC3.11.05 is a DDLm dictionary
Loopable cats:['dictionary_audit', 'description_example', 'enumeration_set', 'dictionary_xref', 'alias', 'method', 'dictionary_valid', 'category_key', 'enumeration_default']
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']]}
DDL_DIC3.11.05 is a DDLm dictionary
Loopable cats:['dictionary_audit', 'description_example', 'enumeration_set', 'dictionary_xref', 'alias', 'method', 'dictionary_valid', 'category_key', 'enumeration_default']
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']]}
New name: _description.junkjunk
Final block order: ['ddl_dic', 'attributes', 'alias', 'alias.definition_id', 'alias.deprecation_date', 'alias.dictionary_uri', 'category', 'category.key_id', 'category_key', 'category_key.name', 'definition', 'definition.class', 'definition.id', 'definition.scope', 'definition.update', 'definition.xref_code', 'description', '_description.junkjunk', 'description.common', 'description.key_words', 'description.text', 'description_example', 'description_example.case', 'description_example.detail', 'dictionary', 'dictionary.class', 'dictionary.date', 'dictionary.ddl_conformance', 'dictionary.namespace', 'dictionary.title', 'dictionary.uri', 'dictionary.version', 'dictionary_audit', 'dictionary_audit.date', 'dictionary_audit.revision', 'dictionary_audit.version', 'dictionary_valid', 'dictionary_valid.application', 'dictionary_valid.attributes', 'dictionary_valid.option', 'dictionary_valid.scope', 'dictionary_xref', 'dictionary_xref.code', 'dictionary_xref.date', 'dictionary_xref.format', 'dictionary_xref.name', 'dictionary_xref.uri', 'enumeration', 'enumeration.def_index_id', 'enumeration.default', 'enumeration.mandatory', 'enumeration.range', 'enumeration_default', 'enumeration_default.index', 'enumeration_default.value', 'enumeration_set', 'enumeration_set.detail', 'enumeration_set.state', 'enumeration_set.table_id', 'enumeration_set.xref_code', 'enumeration_set.xref_dictionary', 'import', 'import.file_id', 'import.frame_id', 'import.get', 'import.if_dupl', 'import.if_miss', 'import.mode', 'loop', 'loop.level', 'method', 'method.expression', 'method.purpose', 'name', 'name.category_id', 'name.linked_item_id', 'name.object_id', 'type', 'type.container', 'type.contents', 'type.dimension', 'type.purpose', 'type.source', 'units', 'units.code']
Writing DDL_DIC, <CifFile.CifFile_module.DicBlock object at 0xf531bb50>
All blocks output.
DDL_DIC3.11.05 is a DDLm dictionary
Loopable cats:['dictionary_audit', 'description_example', 'enumeration_set', 'dictionary_xref', 'alias', 'method', 'dictionary_valid', 'category_key', 'enumeration_default']
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']]}
DDL_DIC3.11.05 is a DDLm dictionary
ok
testnum_and_esd (TestPyCIFRW.DictTestCase)
Test conversion of numbers with esds ... ok
testTypeConstruct (TestPyCIFRW.FakeDicTestCase) ... ok
testApostropheInOut (TestPyCIFRW.FileWriteTestCase)
Test correct behaviour for values starting with apostrophes ... /usr/lib/python3.9/unittest/case.py:547: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test.cif' mode='r' encoding='UTF-8'>
self.setUp()
ResourceWarning: Enable tracemalloc to get the object allocation traceback
ok
testBadBeginning (TestPyCIFRW.FileWriteTestCase)
Test that strings with forbidden beginnings round-trip OK ... ok
testCopySaveFrame (TestPyCIFRW.FileWriteTestCase)
Early implementations didn't copy the save frame properly ... ok
testDupName (TestPyCIFRW.FileWriteTestCase)
Test that duplicate blocknames are allowed in non-standard mode ... ok
testEmptyDict (TestPyCIFRW.FileWriteTestCase)
Test that a dictionary is processed correctly ... ok
testEmptyStringInOut (TestPyCIFRW.FileWriteTestCase)
An empty string is in fact kosher ... ok
testFirstBlock (TestPyCIFRW.FileWriteTestCase)
Test that first_block returns a block ... ok
testGetLoopData (TestPyCIFRW.FileWriteTestCase)
Test the get method for looped data ... ok
testItemChange (TestPyCIFRW.FileWriteTestCase)
Test that an item from in input file can be changed ... ok
testLongStringInOut (TestPyCIFRW.FileWriteTestCase)
Test writing long string in and out ... ok
testLoopDataInOut (TestPyCIFRW.FileWriteTestCase)
Test writing in and out loop data ... ok
testLoopStringInOut (TestPyCIFRW.FileWriteTestCase)
Test writing in and out string loop data ... ok
testNumberInOut (TestPyCIFRW.FileWriteTestCase)
Test writing number in and out ... ok
testPermissiveRead (TestPyCIFRW.FileWriteTestCase)
Test that stray latin-1 characters are accepted in permissive mode ... ok
testPrefixProtocol (TestPyCIFRW.FileWriteTestCase)
Test that pathological strings round-trip correctly ... /<<PKGBUILDDIR>>/TestPyCIFRW.py:752: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test.cif' mode='r' encoding='UTF-8'>
cif_as_text = open('tests/test.cif','r').read()
ResourceWarning: Enable tracemalloc to get the object allocation traceback
ok
testSemiWhiteSpace (TestPyCIFRW.FileWriteTestCase)
Test that white space in a semicolon string is preserved ... ok
testStrayCharacter (TestPyCIFRW.FileWriteTestCase)
Test that CIF1 fails with non-ASCII characters ... ok
testStringInOut (TestPyCIFRW.FileWriteTestCase)
Test writing short strings in and out ... ok
testWrongLoop (TestPyCIFRW.FileWriteTestCase)
Test derived from error observed during dREL testing ... ok
testAuto (TestPyCIFRW.GrammarTestCase)
Test that grammar is auto-detected ... 6:17: Trying to find one of data_value_1, start_sc_line
> _item_3 [can_have_bracket_here_if_1.0]
> ^
ok
testCIF2 (TestPyCIFRW.GrammarTestCase)
Read in a 2.0 conformant file ... ok
testFlexCIF2 (TestPyCIFRW.GrammarTestCase)
Test that CIF2 grammar is detected with flex tokenizer ... ok
testFlexSTAR2 (TestPyCIFRW.GrammarTestCase)
Read in a STAR2 conformant file with flex scanner ... ok
testNew (TestPyCIFRW.GrammarTestCase)
Read in a 1.0 conformant file with 1.1 grammar; should fail ... 6:17: Trying to find one of data_value_1, start_sc_line
> _item_3 [can_have_bracket_here_if_1.0]
> ^
ok
testRoundTrip (TestPyCIFRW.GrammarTestCase)
Read in STAR2, write out CIF2, read in and check ... ok
testSTAR2 (TestPyCIFRW.GrammarTestCase)
Read in a STAR2 conformant file ... ok
testold (TestPyCIFRW.GrammarTestCase)
Read in 1.0 conformant file; should not fail ... ok
testAddLoopCaseReplaceColumn (TestPyCIFRW.LoopBlockTestCase)
Test that a column is correctly replaced by AddToLoop ... ok
testAddLoopLCaseReplaceColumn (TestPyCIFRW.LoopBlockTestCase)
Duplicates an error where AddToLoop works incorrectly ... ok
testAddPacket (TestPyCIFRW.LoopBlockTestCase)
Test that we can add a packet ... ok
testChangeOrder (TestPyCIFRW.LoopBlockTestCase)
We move some stuff around ... ok
testCompoundKeyPacket (TestPyCIFRW.LoopBlockTestCase)
Test that a compound key can also be used ... ok
testGetLoopCase (TestPyCIFRW.LoopBlockTestCase)
Check that getloop works for any case ... ok
testGetOrder (TestPyCIFRW.LoopBlockTestCase)
Test that the correct order value is returned ... ok
testIteration (TestPyCIFRW.LoopBlockTestCase)
We create an iterator and iterate ... ok
testKeyPacket (TestPyCIFRW.LoopBlockTestCase)
Test that a packet can be returned by key value ... ok
testLoop (TestPyCIFRW.LoopBlockTestCase)
Check GetLoop returns values and names in matching order ... ok
testLoopCharCase (TestPyCIFRW.LoopBlockTestCase)
Test that upper/lower case names in loops works correctly ... ok
testLoopOutputOrder (TestPyCIFRW.LoopBlockTestCase)
Check that an item placed in a loop no longer appears in the output order ... ok
testLoopify (TestPyCIFRW.LoopBlockTestCase)
Test changing unlooped data to looped data ... ok
testLoopifyCif (TestPyCIFRW.LoopBlockTestCase)
Test changing unlooped data to looped data does ... ok
testPacketAttr (TestPyCIFRW.LoopBlockTestCase)
Test that packets have attributes ... ok
testPacketContents (TestPyCIFRW.LoopBlockTestCase)
Test that body of packet is filled in as well ... ok
testPacketMerge (TestPyCIFRW.LoopBlockTestCase)
Test that a packet can be merged with another packet ... ok
testRemovePacket (TestPyCIFRW.LoopBlockTestCase)
Test that removing a packet works properly ... ok
testReplaceOrder (TestPyCIFRW.LoopBlockTestCase)
Test that a replaced item is at the same position it ... ok
testChangeParent (TestPyCIFRW.ParentChildTestCase)
Test that a duplicated save frame is OK if the duplicate name is a data block ... ok
testGetChildren (TestPyCIFRW.ParentChildTestCase)
Test that our child blocks are constructed correctly ... ok
testGetChildrenwithParent (TestPyCIFRW.ParentChildTestCase)
Test that the parent is included if necessary ... ok
testGetParent (TestPyCIFRW.ParentChildTestCase)
Check that parent is correctly identified ... ok
testGoodRead (TestPyCIFRW.ParentChildTestCase)
Check that there is a top level block ... ok
testRename1 (TestPyCIFRW.ParentChildTestCase)
Test that re-identifying a datablock works ... ok
testRename2 (TestPyCIFRW.ParentChildTestCase)
Test that renamng a block works ... ok
testSetParent (TestPyCIFRW.ParentChildTestCase)
Test that the parent is correctly set ... ok
testUnlock (TestPyCIFRW.ParentChildTestCase)
Test that unlocking will change overwrite flag ... ok
testLong (TestPyCIFRW.SimpleWriteTestCase)
Check that a long integer is acceptable in Python 2 ... ok
testNDString (TestPyCIFRW.SimpleWriteTestCase)
Check that a string containing square brackets is properly quoted for CIF2.0 ... /<<PKGBUILDDIR>>/TestPyCIFRW.py:840: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test_3.cif' mode='w' encoding='UTF-8'>
open(self.testfile,"w").write(self.cf.WriteOut())
ResourceWarning: Enable tracemalloc to get the object allocation traceback
ok
testNumpyArray (TestPyCIFRW.SimpleWriteTestCase)
Check that an array can be output properly ... Loopable cats:['dictionary_audit', 'description_example', 'enumeration_set', 'dictionary_xref', 'alias', 'method', 'dictionary_valid', 'category_key', 'enumeration_default']
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']]}
DDL_DIC3.11.05 is a DDLm dictionary
Loopable cats:['dictionary_audit', 'description_example', 'enumeration_set', 'dictionary_xref', 'alias', 'method', 'dictionary_valid', 'category_key', 'enumeration_default']
Expansion list:{}
Expansion cat/obj values: {}
Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']]}
[(5.65, None), (-76.24, 0.03), (8.0, 2.0), (6240.0, 30.0), (552000.0, 2000.0)]
WARNING: ValidCifFile will be removed in the next release.
anbf_novel1.0 is a DDL1 dictionary
1 invalid items found
Writing Testblock, <CifFile.CifFile_module.CifBlock object at 0xf559e250>
All blocks output.
Writing Testblock, <CifFile.CifFile_module.CifBlock object at 0xf559e250>
All blocks output.
Writing Testblock, <CifFile.CifFile_module.CifBlock object at 0xf531b8f8>
All blocks output.
Writing Testblock, <CifFile.CifFile_module.CifBlock object at 0xf5233490>
All blocks output.
Writing Testblock, <CifFile.CifFile_module.CifBlock object at 0xf4499ac0>
All blocks output.
Writing Testblock, <CifFile.CifFile_module.CifBlock object at 0xf4499ac0>
All blocks output.
Writing Testblock, <CifFile.CifFile_module.CifBlock object at 0xf507e1c0>
All blocks output.
Writing Testblock, <CifFile.CifFile_module.CifBlock object at 0xf507e1c0>
All blocks output.
Writing Testblock, <CifFile.CifFile_module.CifBlock object at 0xf5689040>
All blocks output.
Writing Testblock, <CifFile.CifFile_module.CifBlock object at 0xf57035e0>
All blocks output.
Writing Testblock, <CifFile.CifFile_module.CifBlock object at 0xf6f36e38>
All blocks output.
Writing Testblock, <CifFile.CifFile_module.CifBlock object at 0xf6f36aa8>
All blocks output.
Writing Testblock, <CifFile.CifFile_module.CifBlock object at 0xf444d7c0>
All blocks output.
Writing Testblock, <CifFile.CifFile_module.CifBlock object at 0xf444dd30>
All blocks output.
WARNING: tests/test3_latin1.cif violates standard (latin1 encoding instead of UTF8).
Writing Testblock, <CifFile.CifFile_module.CifBlock object at 0xf559e250>
All blocks output.
Writing tough_one, <CifFile.CifFile_module.CifBlock object at 0xf507e430>
Found line folded string for prefixing...
All blocks output.
Found prefix CIF:>
Writing Testblock, <CifFile.CifFile_module.CifBlock object at 0xf444d280>
All blocks output.
Writing Testblock, <CifFile.CifFile_module.CifBlock object at 0xf559e250>
All blocks output.
Writing Testblock, <CifFile.CifFile_module.CifBlock object at 0xf5703598>
All blocks output.
Writing Testblock, <CifFile.CifFile_module.CifBlock object at 0xf4c5b160>
All blocks output.
Writing Test, <CifFile.StarFile.StarBlock object at 0xf489faa8>
All blocks output.
loop_
_Item_Name_1
_item_name#2
_item_%$#3
1 'hello' 15.462
2 'good_bye' -99.34
3 'a space' 10804
4 '# 4' 0.0001
_non_loop_item 'Non loop string item'
_number_item 15.65
_planet 'Saturn'
_satellite 'Titan'
_rings 'True'
loop_
_ck_1
_Ck_2
_stuff
'1' 'ho' 'Q'
'1' 'ho' 'W'
'1' 'ho' 'E'
'2' 'ho' 'R'
'2' 'ho' 'T'
'2' 'ho' 'Y'
'3' 'ho' 'U'
'3' 'ho' 'I'
'3' 'ho' 'O'
Compound keyed packet: ['2', 'b', 'Y']
Keyed packet: [2, 'good_bye', -99.34]
Test pack: [1, 'hello', 15.462]
Test pack: [2, 'good_bye', -99.34]
Test pack: [3, 'a space', 10804]
Test pack: [4, '# 4', 0.0001]
Keyed packet: ['C4A', '0.7192(3)', '-0.0050(2)', '0.9236(3)', '0.0383(7)', 'Uani', 'd', '.', '1', '.', '.', 'C']
Keyed packet: ['C4A', '0.0371(16)', '0.0312(15)', '0.0445(17)', '-0.0042(12)', '-0.0060(13)', '-0.0019(13)']
Before packet removal
loop_
_Item_Name_1
_item_name#2
_item_%$#3
1 'hello' 15.462
2 'good_bye' -99.34
3 'a space' 10804
4 '# 4' 0.0001
_non_loop_item 'Non loop string item'
_number_item 15.65
_planet 'Saturn'
_satellite 'Titan'
_rings 'True'
loop_
_ck_1
_Ck_2
_stuff
'1' 'r' 'Q'
'1' 'g' 'W'
'1' 'b' 'E'
'2' 'r' 'R'
'2' 'g' 'T'
'2' 'b' 'Y'
'3' 'r' 'U'
'3' 'g' 'I'
'3' 'b' 'O'
After packet 3 removal:
Keyed packet: [2, 'good_bye', -99.34]
Keyed packet: [4, '# 4', 0.0001]
After packet removal:
loop_
_Item_Name_1
_item_name#2
_item_%$#3
1 'hello' 15.462
2 'good_bye' -99.34
4 '# 4' 0.0001
_non_loop_item 'Non loop string item'
_number_item 15.65
_planet 'Saturn'
_satellite 'Titan'
_rings 'True'
loop_
_ck_1
_Ck_2
_stuff
'1' 'r' 'Q'
'1' 'g' 'W'
'1' 'b' 'E'
'2' 'r' 'R'
'2' 'g' 'T'
'2' 'b' 'Y'
'3' 'r' 'U'
'3' 'g' 'I'
'3' 'b' 'O'
Writing Toplevel, <CifFile.StarFile.StarBlock object at 0xf507e9d0>
All blocks output.
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Toplevel
save_1
_s1_item1 b
save_
save_12
_s12_item1 c
save_
save_13
_s13_item1 d
save_
save_2
_s2_item1 f
save_
save_21
_s21_item1 g
save_
save_211
_s211_item1 h
save_
save_212
_s212_item1 i
save_
save_22
_s22_item1 j
save_
save_toplevel
_item_1 k
save_
_item_1 a
_item_2 e
Writing testblock, <CifFile.CifFile_module.CifBlock object at 0xf57038b0>
All blocks output.
Writing testblock, <CifFile.CifFile_module.CifBlock object at 0xf57038b0>
All blocks output.
/<<PKGBUILDDIR>>/TestPyCIFRW.py:820: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test_3.cif' mode='w' encoding='UTF-8'>
open(self.testfile,"w").write(self.cf.WriteOut())
ResourceWarning: Enable tracemalloc to get the object allocation traceback
ok
testNumpyLoop (TestPyCIFRW.SimpleWriteTestCase)
Check that an array in a loop can be output properly ... /<<PKGBUILDDIR>>/TestPyCIFRW.py:831: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test_3.cif' mode='w' encoding='UTF-8'>
open(self.testfile,"w").write(self.cf.WriteOut())
ResourceWarning: Enable tracemalloc to get the object allocation traceback
ok
testTripleApostropheCase (TestPyCIFRW.SyntaxErrorTestCase) ... 3:17: Trying to find one of save_end, LBLOCK, data_name, save_heading, END, data_heading
> _item_1 ''' ''' '''
> ^
ok
testTripleQuoteCase (TestPyCIFRW.SyntaxErrorTestCase) ... 3:17: Trying to find one of save_end, LBLOCK, data_name, save_heading, END, data_heading
> _item_1 """ """ """
> ^
ok
testStringInput (TestPyCIFRW.TemplateTestCase)
Test that it works when passed a stringIO object ... /<<PKGBUILDDIR>>/TestPyCIFRW.py:949: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/cif_template.cif' mode='r' encoding='UTF-8'>
s = open("tests/cif_template.cif","r").read()
ResourceWarning: Enable tracemalloc to get the object allocation traceback
ok
testTemplateInput (TestPyCIFRW.TemplateTestCase)
Test that an output template is successfully input ... /<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/StarFile.py:2413: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/cif_template.cif' mode='r' encoding='UTF-8'>
template_string = open(template_file).read()
ResourceWarning: Enable tracemalloc to get the object allocation traceback
ok
testTemplateOutputOrder (TestPyCIFRW.TemplateTestCase)
Test that items are output in the correct order ... ok
----------------------------------------------------------------------
Ran 182 tests in 603.144s
OK (skipped=1, expected failures=2)
vector is ['1', '2', '3']
Writing testblock, <CifFile.CifFile_module.CifBlock object at 0xf57038b0>
All blocks output.
vector is [['1', '2', '3'], ['11', '12', '13'], ['-1.0', '1.0', '0.0']]
next end 1
next end 78
Start 11, last_end 1
_enumeration_set.state: {'dataname': '_enumeration_set.state', 'name_pos': 4, 'column': 11}
Start 29, last_end 1
_enumeration_set.detail: {'dataname': '_enumeration_set.detail', 'name_pos': 4, 'delimiter': '"', 'column': 29}
next end 1
next end 78
Start 11, last_end 1
_enumeration_set.state: {'dataname': '_enumeration_set.state', 'name_pos': 4, 'column': 11}
Start 29, last_end 1
_enumeration_set.detail: {'dataname': '_enumeration_set.detail', 'name_pos': 4, 'delimiter': '"', 'column': 29}
next end 1
next end 78
Start 11, last_end 1
_enumeration_set.state: {'dataname': '_enumeration_set.state', 'name_pos': 4, 'column': 11}
Start 29, last_end 1
_enumeration_set.detail: {'dataname': '_enumeration_set.detail', 'name_pos': 4, 'delimiter': '"', 'column': 29}
Writing test, <CifFile.StarFile.StarBlock object at 0xf489f0e8>
All blocks output.
make[1]: Leaving directory '/<<PKGBUILDDIR>>'
create-stamp debian/debhelper-build-stamp
fakeroot debian/rules binary-arch
dh binary-arch --with python3 --buildsystem=pybuild
dh_testroot -a -O--buildsystem=pybuild
dh_prep -a -O--buildsystem=pybuild
dh_auto_install --destdir=debian/python3-pycifrw/ -a -O--buildsystem=pybuild
I: pybuild base:237: /usr/bin/python3 setup.py install --root /<<PKGBUILDDIR>>/debian/python3-pycifrw
running install
running build
running build_py
running build_ext
running install_lib
creating /<<PKGBUILDDIR>>/debian/python3-pycifrw/usr
creating /<<PKGBUILDDIR>>/debian/python3-pycifrw/usr/lib
creating /<<PKGBUILDDIR>>/debian/python3-pycifrw/usr/lib/python3.9
creating /<<PKGBUILDDIR>>/debian/python3-pycifrw/usr/lib/python3.9/dist-packages
creating /<<PKGBUILDDIR>>/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile
copying /<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/__init__.py -> /<<PKGBUILDDIR>>/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile
copying /<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/CifFile_module.py -> /<<PKGBUILDDIR>>/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile
copying /<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/yapps3_compiled_rt.py -> /<<PKGBUILDDIR>>/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile
copying /<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/YappsStarParser_1_1.py -> /<<PKGBUILDDIR>>/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile
copying /<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/YappsStarParser_1_0.py -> /<<PKGBUILDDIR>>/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile
copying /<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/YappsStarParser_STAR2.py -> /<<PKGBUILDDIR>>/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile
copying /<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/YappsStarParser_2_0.py -> /<<PKGBUILDDIR>>/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile
copying /<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/StarFile.py -> /<<PKGBUILDDIR>>/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile
copying /<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/TypeContentsParser.py -> /<<PKGBUILDDIR>>/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile
creating /<<PKGBUILDDIR>>/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/drel
copying /<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/__init__.py -> /<<PKGBUILDDIR>>/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/drel
copying /<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/drel_ast_yacc.py -> /<<PKGBUILDDIR>>/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/drel
copying /<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/drel_lex.py -> /<<PKGBUILDDIR>>/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/drel
copying /<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/py_from_ast.py -> /<<PKGBUILDDIR>>/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/drel
copying /<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/drel_runtime.py -> /<<PKGBUILDDIR>>/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/drel
creating /<<PKGBUILDDIR>>/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/drel/__pycache__
copying /<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/__pycache__/__init__.cpython-39.pyc -> /<<PKGBUILDDIR>>/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/drel/__pycache__
copying /<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/__pycache__/drel_runtime.cpython-39.pyc -> /<<PKGBUILDDIR>>/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/drel/__pycache__
copying /<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/__pycache__/drel_ast_yacc.cpython-39.pyc -> /<<PKGBUILDDIR>>/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/drel/__pycache__
copying /<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/__pycache__/drel_lex.cpython-39.pyc -> /<<PKGBUILDDIR>>/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/drel/__pycache__
copying /<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/__pycache__/py_from_ast.cpython-39.pyc -> /<<PKGBUILDDIR>>/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/drel/__pycache__
copying /<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/parser.out -> /<<PKGBUILDDIR>>/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/drel
copying /<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/parsetab.py -> /<<PKGBUILDDIR>>/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/drel
copying /<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/StarScan.cpython-39-arm-linux-gnueabihf.so -> /<<PKGBUILDDIR>>/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile
creating /<<PKGBUILDDIR>>/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/__pycache__
copying /<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/__pycache__/__init__.cpython-39.pyc -> /<<PKGBUILDDIR>>/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/__pycache__
copying /<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/__pycache__/StarFile.cpython-39.pyc -> /<<PKGBUILDDIR>>/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/__pycache__
copying /<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/__pycache__/CifFile_module.cpython-39.pyc -> /<<PKGBUILDDIR>>/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/__pycache__
copying /<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/__pycache__/YappsStarParser_1_1.cpython-39.pyc -> /<<PKGBUILDDIR>>/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/__pycache__
copying /<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/__pycache__/yapps3_compiled_rt.cpython-39.pyc -> /<<PKGBUILDDIR>>/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/__pycache__
copying /<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/__pycache__/YappsStarParser_1_0.cpython-39.pyc -> /<<PKGBUILDDIR>>/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/__pycache__
copying /<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/__pycache__/YappsStarParser_2_0.cpython-39.pyc -> /<<PKGBUILDDIR>>/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/__pycache__
copying /<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/__pycache__/YappsStarParser_STAR2.cpython-39.pyc -> /<<PKGBUILDDIR>>/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/__pycache__
copying /<<PKGBUILDDIR>>/.pybuild/cpython3_3.9_pycifrw/build/CifFile/__pycache__/TypeContentsParser.cpython-39.pyc -> /<<PKGBUILDDIR>>/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/__pycache__
byte-compiling /<<PKGBUILDDIR>>/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/__init__.py to __init__.cpython-39.pyc
byte-compiling /<<PKGBUILDDIR>>/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/CifFile_module.py to CifFile_module.cpython-39.pyc
/usr/lib/python3.9/dist-packages/CifFile/CifFile_module.py:356: SyntaxWarning: "is not" with a literal. Did you mean "!="?
byte-compiling /<<PKGBUILDDIR>>/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/yapps3_compiled_rt.py to yapps3_compiled_rt.cpython-39.pyc
byte-compiling /<<PKGBUILDDIR>>/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/YappsStarParser_1_1.py to YappsStarParser_1_1.cpython-39.pyc
byte-compiling /<<PKGBUILDDIR>>/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/YappsStarParser_1_0.py to YappsStarParser_1_0.cpython-39.pyc
byte-compiling /<<PKGBUILDDIR>>/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/YappsStarParser_STAR2.py to YappsStarParser_STAR2.cpython-39.pyc
byte-compiling /<<PKGBUILDDIR>>/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/YappsStarParser_2_0.py to YappsStarParser_2_0.cpython-39.pyc
byte-compiling /<<PKGBUILDDIR>>/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/StarFile.py to StarFile.cpython-39.pyc
byte-compiling /<<PKGBUILDDIR>>/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/TypeContentsParser.py to TypeContentsParser.cpython-39.pyc
byte-compiling /<<PKGBUILDDIR>>/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/drel/__init__.py to __init__.cpython-39.pyc
byte-compiling /<<PKGBUILDDIR>>/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/drel/drel_ast_yacc.py to drel_ast_yacc.cpython-39.pyc
byte-compiling /<<PKGBUILDDIR>>/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/drel/drel_lex.py to drel_lex.cpython-39.pyc
byte-compiling /<<PKGBUILDDIR>>/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/drel/py_from_ast.py to py_from_ast.cpython-39.pyc
byte-compiling /<<PKGBUILDDIR>>/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/drel/drel_runtime.py to drel_runtime.cpython-39.pyc
byte-compiling /<<PKGBUILDDIR>>/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/drel/parsetab.py to parsetab.cpython-39.pyc
running install_egg_info
running egg_info
writing PyCifRW.egg-info/PKG-INFO
writing dependency_links to PyCifRW.egg-info/dependency_links.txt
writing top-level names to PyCifRW.egg-info/top_level.txt
reading manifest file 'PyCifRW.egg-info/SOURCES.txt'
reading manifest template 'MANIFEST.in'
warning: no files found matching 'src/Changelog'
warning: no files found matching 'docs/*.html'
warning: no files found matching 'docs/CifFile/*.html'
adding license file 'LICENSE'
writing manifest file 'PyCifRW.egg-info/SOURCES.txt'
Copying PyCifRW.egg-info to /<<PKGBUILDDIR>>/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/PyCifRW-4.4.4.egg-info
Skipping SOURCES.txt
running install_scripts
dh_installdocs -a -O--buildsystem=pybuild
debian/rules override_dh_installchangelogs
make[1]: Entering directory '/<<PKGBUILDDIR>>'
dh_installchangelogs RELEASENOTES
make[1]: Leaving directory '/<<PKGBUILDDIR>>'
dh_python3 -a -O--buildsystem=pybuild
dh_installsystemduser -a -O--buildsystem=pybuild
dh_perl -a -O--buildsystem=pybuild
dh_link -a -O--buildsystem=pybuild
dh_strip_nondeterminism -a -O--buildsystem=pybuild
dh_compress -a -O--buildsystem=pybuild
dh_fixperms -a -O--buildsystem=pybuild
dh_missing -a -O--buildsystem=pybuild
dh_dwz -a -O--buildsystem=pybuild
dh_strip -a -O--buildsystem=pybuild
dh_makeshlibs -a -O--buildsystem=pybuild
dh_shlibdeps -a -O--buildsystem=pybuild
dh_installdeb -a -O--buildsystem=pybuild
dh_gencontrol -a -O--buildsystem=pybuild
dpkg-gencontrol: warning: package python3-pycifrw: substitution variable ${python3:Versions} unused, but is defined
dpkg-gencontrol: warning: package python3-pycifrw: substitution variable ${python3:Versions} unused, but is defined
dh_md5sums -a -O--buildsystem=pybuild
dh_builddeb -a -O--buildsystem=pybuild
dpkg-deb: building package 'python3-pycifrw' in '../python3-pycifrw_4.4.4-1_armhf.deb'.
dpkg-deb: building package 'python3-pycifrw-dbgsym' in '../python3-pycifrw-dbgsym_4.4.4-1_armhf.deb'.
dpkg-genbuildinfo --build=any
dpkg-genchanges --build=any -mRaspbian mythic lxc autobuilder 1 <root@raspbian.org> >../pycifrw_4.4.4-1_armhf.changes
dpkg-genchanges: info: binary-only arch-specific upload (source code and arch-indep packages not included)
dpkg-source --after-build .
dpkg-source: info: using options from pycifrw-4.4.4/debian/source/options: --extend-diff-ignore=^[^/]*[.]egg-info/
dpkg-buildpackage: info: binary-only upload (no source included)
--------------------------------------------------------------------------------
Build finished at 2021-12-18T06:12:36Z
Finished
--------
I: Built successfully
+------------------------------------------------------------------------------+
| Post Build Chroot |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Changes |
+------------------------------------------------------------------------------+
pycifrw_4.4.4-1_armhf.changes:
------------------------------
Format: 1.8
Date: Thu, 16 Dec 2021 01:53:04 -0500
Source: pycifrw
Binary: python3-pycifrw python3-pycifrw-dbgsym
Architecture: armhf
Version: 4.4.4-1
Distribution: bookworm-staging
Urgency: medium
Maintainer: Raspbian mythic lxc autobuilder 1 <root@raspbian.org>
Changed-By: Andrius Merkys <merkys@debian.org>
Description:
python3-pycifrw - CIF/STAR file support for Python
Closes: 1001386
Changes:
pycifrw (4.4.4-1) unstable; urgency=medium
.
[ Ondřej Nový ]
* d/control: Update Maintainer field with new Debian Python Team
contact address.
* d/control: Update Vcs-* fields with new Debian Python Team Salsa
layout.
.
[ lintian-brush ]
* Bump debhelper from old 12 to 13.
* Update standards version to 4.6.0, no changes needed.
.
[ Andrius Merkys ]
* Watching git tags on Bitbucket.
* New upstream version 4.4.4
* Adding build time tests and autopkgtest.
* python3-pycifrw depends on python3-ply and python3-numpy (Closes: #1001386).
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722edb915d1ba4bd8660db4c175d60a2bc17c4a8 20068 python3-pycifrw-dbgsym_4.4.4-1_armhf.deb
e7ae38bda23449df090eecc3e678f2f5cc72ddc5 120780 python3-pycifrw_4.4.4-1_armhf.deb
Checksums-Sha256:
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Files:
d477044663800ef17c33ac1fe367964e 6325 python optional pycifrw_4.4.4-1_armhf.buildinfo
fef22ec013805d18137980c9e91afad4 20068 debug optional python3-pycifrw-dbgsym_4.4.4-1_armhf.deb
ba7a112f47114cd16f5055db2c9454dd 120780 python optional python3-pycifrw_4.4.4-1_armhf.deb
+------------------------------------------------------------------------------+
| Package contents |
+------------------------------------------------------------------------------+
python3-pycifrw-dbgsym_4.4.4-1_armhf.deb
----------------------------------------
new Debian package, version 2.0.
size 20068 bytes: control archive=532 bytes.
372 bytes, 12 lines control
106 bytes, 1 lines md5sums
Package: python3-pycifrw-dbgsym
Source: pycifrw
Version: 4.4.4-1
Auto-Built-Package: debug-symbols
Architecture: armhf
Maintainer: Debian Python Team <team+python@tracker.debian.org>
Installed-Size: 34
Depends: python3-pycifrw (= 4.4.4-1)
Section: debug
Priority: optional
Description: debug symbols for python3-pycifrw
Build-Ids: 7a48ca444ebe5805d0bd8025fe4bea0a9b5108f0
drwxr-xr-x root/root 0 2021-12-16 06:53 ./
drwxr-xr-x root/root 0 2021-12-16 06:53 ./usr/
drwxr-xr-x root/root 0 2021-12-16 06:53 ./usr/lib/
drwxr-xr-x root/root 0 2021-12-16 06:53 ./usr/lib/debug/
drwxr-xr-x root/root 0 2021-12-16 06:53 ./usr/lib/debug/.build-id/
drwxr-xr-x root/root 0 2021-12-16 06:53 ./usr/lib/debug/.build-id/7a/
-rw-r--r-- root/root 24404 2021-12-16 06:53 ./usr/lib/debug/.build-id/7a/48ca444ebe5805d0bd8025fe4bea0a9b5108f0.debug
drwxr-xr-x root/root 0 2021-12-16 06:53 ./usr/share/
drwxr-xr-x root/root 0 2021-12-16 06:53 ./usr/share/doc/
lrwxrwxrwx root/root 0 2021-12-16 06:53 ./usr/share/doc/python3-pycifrw-dbgsym -> python3-pycifrw
python3-pycifrw_4.4.4-1_armhf.deb
---------------------------------
new Debian package, version 2.0.
size 120780 bytes: control archive=1808 bytes.
758 bytes, 19 lines control
2117 bytes, 23 lines md5sums
267 bytes, 12 lines * postinst #!/bin/sh
416 bytes, 12 lines * prerm #!/bin/sh
Package: python3-pycifrw
Source: pycifrw
Version: 4.4.4-1
Architecture: armhf
Maintainer: Debian Python Team <team+python@tracker.debian.org>
Installed-Size: 1280
Depends: python3-numpy, python3-ply, python3 (<< 3.10), python3 (>= 3.9~), python3:any, libc6 (>= 2.4)
Provides: python3.9-pycifrw
Section: python
Priority: optional
Homepage: https://bitbucket.org/jamesrhester/pycifrw
Description: CIF/STAR file support for Python
PyCIFRW provides support for reading and writing CIF (Crystallographic
Information Format) files using Python.
.
The specifications found in Vol G of the International Tables for
Crystallography were used as a reference for CIF 1.0/1.1 syntax.
http://dx.doi.org/10.1107/S1600576715021871 was used as the CIF 2.0
reference.
drwxr-xr-x root/root 0 2021-12-16 06:53 ./
drwxr-xr-x root/root 0 2021-12-16 06:53 ./usr/
drwxr-xr-x root/root 0 2021-12-16 06:53 ./usr/lib/
drwxr-xr-x root/root 0 2021-12-16 06:53 ./usr/lib/python3/
drwxr-xr-x root/root 0 2021-12-16 06:53 ./usr/lib/python3/dist-packages/
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drwxr-xr-x root/root 0 2021-12-16 06:53 ./usr/lib/python3/dist-packages/PyCifRW-4.4.4.egg-info/
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drwxr-xr-x root/root 0 2021-12-16 06:53 ./usr/share/doc/
drwxr-xr-x root/root 0 2021-12-16 06:53 ./usr/share/doc/python3-pycifrw/
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+------------------------------------------------------------------------------+
| Post Build |
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| Cleanup |
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Purging /<<BUILDDIR>>
Not cleaning session: cloned chroot in use
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| Summary |
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Build Architecture: armhf
Build-Space: 16312
Build-Time: 627
Distribution: bookworm-staging
Host Architecture: armhf
Install-Time: 515
Job: pycifrw_4.4.4-1
Machine Architecture: armhf
Package: pycifrw
Package-Time: 1162
Source-Version: 4.4.4-1
Space: 16312
Status: successful
Version: 4.4.4-1
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Finished at 2021-12-18T06:12:36Z
Build needed 00:19:22, 16312k disk space